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Home> Hot Product Listed P   > Phosphorothioic acid,O-ethyl ester, O,O-diester with p-hydroxy-N,N-dimethylbenzenesulfonamide(7CI,8C...
159351-69-6 structure

Phosphorothioic acid,O-ethyl ester, O,O-diester with p-hydroxy-N,N-dimethylbenzenesulfonamide(7CI,8CI)

CAS No.:159351-69-6
EINECS(EC#): 205-042-5
Molecular Weight:958.24
Molecular Formula:C22H32CLNO3 (isomer)
Names and Identifiers
Synonyms

4-[[4-(dimethylsulfamoyl)phenoxy]-ethoxyphosphinothioyl]oxy-n,n-dimethylbenzenesulfonamide AC1L45J4 DTXSID70184785 LS-108905 o,o-(bis(n,n-dimethyl-p-sulfamoyl)phenyl) o-ethyl phosphorothioate OR255964 phosphorothioic acid o-ethyl o,o-bis[p-(n,n-dimethylsulfamoyl)phenyl] ester phosphorothioic acid, o-ethyl ester, o,o-ester with bis(n,n-dimethyl-p-hydroxybenzenesulfonamide) phosphorothioicacido-ethylo,o-bis[p- phenyl]ester

Inchi
InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1
InChkey
HKVAMNSJSFKALM-GKUWKFKPSA-N
Canonical Smiles
CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OCCO)C)C)O)OC)C)C)C)OC
Isomers Smiles
C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C
(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C
[C@@H]4CC[C@H]([C@@H](C4)OC)OCCO)C)/C)O)OC)C)C)/C)OC
Properties
Density
1.131
Melting Point
NA
Boiling Point
554.8°C at 760 mmHg
Vapour
0mmHg at 25°C
Refractive Index
1.548
Flash Point
84.8°C
Safety and Handling
Risk Statements
R48/25
Safety Statements
S45
Transport
UN 1648 3 / PGII
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 repeated exposure, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H372 Causes damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P314 Get medical advice/attention if you feel unwell.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:958.24g/mol
  • Molecular Formula:C22H32CLNO3
  • Compound Is Canonicalized:True
  • Exact Mass:957.581
  • Monoisotopic Mass:957.581
  • Complexity:1810
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:205A^2
  • Heavy Atom Count:68
  • Defined Atom Stereocenter Count:15
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:4
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB+PAAAAAAAAAAAAAAAAAAAAAAAAAA8SIAAAAAAAAAAAAAAHgAACAAADTzhgAYCCAMABgCI AqHSGAIAAAAgAAAICAHIAAgbFBYAoSQHUAAH5gCfsAOY6PSOAAAAAAAAAABAAAIAAACAAAAAAAAA AA==
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Recommended Suppliers
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  • Fax:86-571-88938652
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:86-571-87758773
  • Fax:86-571-86821328
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-571-87396430
  • Fax:86-571-87396431
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