(1R,2S)-2-(4-methylphenyl)sulfonyl-1-phenylhex-5-en-1-ol

C19H22O3S — CID 95987679

IUPAC(1R,2S)-2-(4-methylphenyl)sulfonyl-1-phenylhex-5-en-1-ol
SMILESC=CCC[C@@H]([C@H](O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22O3S/c1-3-4-10-18(19(20)16-8-6-5-7-9-16)23(21,22)17-13-11-15(2)12-14-17/h3,5-9,11-14,18-20H,1,4,10H2,2H3/t18-,19+/m0/s1
InChIKeyLEDVMICFVIMRJJ-RBUKOAKNSA-N
MW330.45 g/mol
LogP3.84
Rot. Bonds7

About (1R,2S)-2-(4-methylphenyl)sulfonyl-1-phenylhex-5-en-1-ol

(1R,2S)-2-(4-methylphenyl)sulfonyl-1-phenylhex-5-en-1-ol (PubChem CID 95987679) has the molecular formula C19H22O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is (1R,2S)-2-(4-methylphenyl)sulfonyl-1-phenylhex-5-en-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-(4-methylphenyl)sulfonyl-1-phenylhex-5-en-1-ol
PubChem CID95987679
Molecular FormulaC19H22O3S
Molecular Weight330.45 g/mol
Exact Mass330.13
IUPAC Name(1R,2S)-2-(4-methylphenyl)sulfonyl-1-phenylhex-5-en-1-ol
SMILESC=CCC[C@@H]([C@H](O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22O3S/c1-3-4-10-18(19(20)16-8-6-5-7-9-16)23(21,22)17-13-11-15(2)12-14-17/h3,5-9,11-14,18-20H,1,4,10H2,2H3/t18-,19+/m0/s1
InChIKeyLEDVMICFVIMRJJ-RBUKOAKNSA-N
XLogP3.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-phenylpent-4-enyl 4-methylbenzenesulfonate
CID 11174533
1-methyl-4-(2-methyl-3-phenylhepta-1,6-dien-4-yl)sulfonylbenzene
CID 25016640
(1R,2R)-2-(benzenesulfonyl)-4,4-dimethyl-1-phenylpentan-1-ol
CID 101087934
1-methyl-4-(3-phenylhex-5-enylsulfonyl)benzene
CID 158844988
1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene
CID 138985202
4-methyl-N-nona-1,8-dien-5-ylbenzenesulfonamide
CID 25016898
3-(4-methylphenyl)sulfonyl-3-phenylpropanal
CID 12538999
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 11162537
N-[(2S)-hex-5-en-2-yl]-4-methylbenzenesulfonamide
CID 102308151
[(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate
CID 135041566
dichloromethane;(3S,4S)-4-[(1S,2R)-1-hydroxy-1-phenylbut-3-en-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 139039726

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(4-methylphenyl)sulfonyl-1-phenylhex-5-en-1-ol?
The IUPAC name of (1R,2S)-2-(4-methylphenyl)sulfonyl-1-phenylhex-5-en-1-ol (CID 95987679) is (1R,2S)-2-(4-methylphenyl)sulfonyl-1-phenylhex-5-en-1-ol.
What is the SMILES notation for (1R,2S)-2-(4-methylphenyl)sulfonyl-1-phenylhex-5-en-1-ol?
The canonical SMILES for (1R,2S)-2-(4-methylphenyl)sulfonyl-1-phenylhex-5-en-1-ol is C=CCC[C@@H]([C@H](O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1R,2S)-2-(4-methylphenyl)sulfonyl-1-phenylhex-5-en-1-ol?
The InChIKey is LEDVMICFVIMRJJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H22O3S/c1-3-4-10-18(19(20)16-8-6-5-7-9-16)23(21,22)17-13-11-15(2)12-14-17/h3,5-9,11-14,18-20H,1,4,10H2,2H3/t18-,19+/m0/s1.
What are the key properties of (1R,2S)-2-(4-methylphenyl)sulfonyl-1-phenylhex-5-en-1-ol?
(1R,2S)-2-(4-methylphenyl)sulfonyl-1-phenylhex-5-en-1-ol has a molecular weight of 330.45 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(4-methylphenyl)sulfonyl-1-phenylhex-5-en-1-ol is sourced from PubChem (CID 95987679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).