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Home> Hot Product Listed S   > SCHEMBL4649512
144-68-3 structure

SCHEMBL4649512

Iupac Name:(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CAS No.:144-68-3
Molecular Weight:568.886
Molecular Formula:C8H6N2O2S2 (isomer)
Names and Identifiers
Synonyms

n-(7-hydroxy-1-naphthyl)ethanesulfonamide

Inchi
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
InChkey
JKQXZKUSFCKOGQ-QAYBQHTQSA-N
Canonical Smiles
CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C
Isomers Smiles
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C
(C[C@H](CC2(C)C)O)C)\C)\C)/C)/C
Properties
Melting Point
203-2050C
Vapour
2.19E-23mmHg at 25°C
Refractive Index
?
HS Code
29062990
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 144-68-3 EC: SCHEMBL4649512 ·ECHA C&L Inventory for CAS: CAS: 144-68-3 EC: SCHEMBL4649512
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:568.886g/mol
  • Molecular Formula:C8H6N2O2S2
  • Compound Is Canonicalized:True
  • Exact Mass:568.428
  • Monoisotopic Mass:568.428
  • Complexity:1190
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.5A^2
  • Heavy Atom Count:42
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:9
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAGgAACAAADhSggAICAAAAAgCA AiBCAAAAAAAgAAAICAAAAAgIEAIAAQAAQAAEwAAIgAOAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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