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Home> Hot Product Listed 2   > 2-Thiophenesulfonamide,5-bromo-N-(1,1-dimethylethyl)-
55297-96-6 structure

2-Thiophenesulfonamide,5-bromo-N-(1,1-dimethylethyl)-

CAS No.:55297-96-6
Molecular Weight:609.819
Molecular Formula:C22H27FN3NAO6S (isomer)
Names and Identifiers
Synonyms

2-thiophenesulfonamide, 5-bromo-n-(1,1-dimethylethyl)- 5-bromo-n-(1,1-dimethylethyl)-2-thiophenesulfonamide 5-bromo-n-(tert-butyl)thiophene-2-sulphonamide 5-bromo-n-tert-butyl-2-thiophenesulfonamide 5-bromo-n-tert-butyl-thiophene-2-sulfonamide 5-bromo-n-tert-butylthiophene-2-sulfonamide 5-bromothiophene-2-n-t-butylsulfonamide 5-bromothiophene-2-n-tert-butylsulfonamide 5-bromo-thiophene-2-sulfonic acid tert.-butylamide 5-bromo-thiophene-2-sulfonic acid tert-butylamide 5-Bromothiophene-2-sulfonic acid tert-butylamide A5417 AB0006028 AB1000980 AC-3589 AJ-42268 AKOS003344767 AN-12790 BC003712 buttpark 21\\07-12 CB-1325 CJ-10043 DB-003994 DS-1148 DTXSID60373762 HE059477 I09-1342 JSP005475 KWUYZYHIQKPORJ-UHFFFAOYSA-N mfcd01569259 MOLPORT-000-152-425 n-tert-butyl-5-bromothiophene sulfonamide RTR-012600 SCHEMBL620433 ST24031438 ST50832776 STK411703 SY007542 TL8006967 TR-012600 TRA0030210 VT20323 ZINC2574865

Inchi
InChI=1S/C28H47NO4S.C4H4O4/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28;5-3(6)1-2-4(7)8/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t19?,20-,22+,24-,25-,26+,27-,28-;/m0./s1
InChkey
YXQXDXAHCSEVSD-IHAONTCTSA-N
Canonical Smiles
CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C.C(=CC(=O)O)C(=O)O
Isomers Smiles
CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H](C23CC[C@H](C1([C@H]2C(=O)
CC3)C)C)C)O)(C)C=C.C(=C/C(=O)O)\C(=O)O
Properties
Density
1.573
Melting Point
147-148℃
Boiling Point
324.5°Cat760mmHg
Flash Point
179.671°C
Safety and Handling
Risk Statements
R22
Safety Statements
36
Transport
UN2811 6.1/PG 3
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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:609.819g/mol
  • Molecular Formula:C22H27FN3NAO6S
  • Compound Is Canonicalized:True
  • Exact Mass:609.334
  • Monoisotopic Mass:609.334
  • Complexity:889
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:167A^2
  • Heavy Atom Count:42
  • Defined Atom Stereocenter Count:7
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB+PABAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAYAGDAAAAAHgQACAAADxTlwAaCCAMABgiI AKDSCAAAAAAgABAICAEIAEgAFBIAAAACUAAEwACgEYHKzPDPgAAAAAAAAACAAAQAACAAAAAACAAA AA==
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