(1S,2S)-1-[1-(benzenesulfonyl)cyclohexyl]-2-methylpropane-1,3-diol

C16H24O4S — CID 10903059

IUPAC(1S,2S)-1-[1-(benzenesulfonyl)cyclohexyl]-2-methylpropane-1,3-diol
SMILESC[C@@H](CO)[C@H](O)C1(S(=O)(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C16H24O4S/c1-13(12-17)15(18)16(10-6-3-7-11-16)21(19,20)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17-18H,3,6-7,10-12H2,1H3/t13-,15-/m0/s1
InChIKeyCDXUYBLVOLUXGM-ZFWWWQNUSA-N
MW312.43 g/mol
LogP2.15
Rot. Bonds5

About (1S,2S)-1-[1-(benzenesulfonyl)cyclohexyl]-2-methylpropane-1,3-diol

(1S,2S)-1-[1-(benzenesulfonyl)cyclohexyl]-2-methylpropane-1,3-diol (PubChem CID 10903059) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is (1S,2S)-1-[1-(benzenesulfonyl)cyclohexyl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name(1S,2S)-1-[1-(benzenesulfonyl)cyclohexyl]-2-methylpropane-1,3-diol
PubChem CID10903059
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name(1S,2S)-1-[1-(benzenesulfonyl)cyclohexyl]-2-methylpropane-1,3-diol
SMILESC[C@@H](CO)[C@H](O)C1(S(=O)(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C16H24O4S/c1-13(12-17)15(18)16(10-6-3-7-11-16)21(19,20)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17-18H,3,6-7,10-12H2,1H3/t13-,15-/m0/s1
InChIKeyCDXUYBLVOLUXGM-ZFWWWQNUSA-N
XLogP2.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Methylsulfonylphenyl)-6,6-diphenylhex-5-en-1-ol
CID 155552943
(1S,4S)-3-(benzenesulfonyl)-4-methylcyclohept-2-en-1-ol
CID 10038565
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol
CID 101481379
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol
CID 101483657
2,2-Bis(benzenesulfonyl)-1-cyclohexyl-2-fluoroethanol
CID 101783929
1,1-Bis(benzenesulfonyl)-1-fluoro-4-phenylbutan-2-ol
CID 101783932
Cyclohexyl-(2-fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)methanol
CID 102358947
trans-(1R,2R)-2-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-ol
CID 135070507
5,5-Bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-ol
CID 135070954
(R)-3-fluoro-3-phenyl-8-tosyloctan-1-ol
CID 138375715
(2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butan-1-ol
CID 164685184
2,2-Dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
CID 10912935

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[1-(benzenesulfonyl)cyclohexyl]-2-methylpropane-1,3-diol?
The IUPAC name of (1S,2S)-1-[1-(benzenesulfonyl)cyclohexyl]-2-methylpropane-1,3-diol (CID 10903059) is (1S,2S)-1-[1-(benzenesulfonyl)cyclohexyl]-2-methylpropane-1,3-diol.
What is the SMILES notation for (1S,2S)-1-[1-(benzenesulfonyl)cyclohexyl]-2-methylpropane-1,3-diol?
The canonical SMILES for (1S,2S)-1-[1-(benzenesulfonyl)cyclohexyl]-2-methylpropane-1,3-diol is C[C@@H](CO)[C@H](O)C1(S(=O)(=O)c2ccccc2)CCCCC1.
What is the InChIKey of (1S,2S)-1-[1-(benzenesulfonyl)cyclohexyl]-2-methylpropane-1,3-diol?
The InChIKey is CDXUYBLVOLUXGM-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H24O4S/c1-13(12-17)15(18)16(10-6-3-7-11-16)21(19,20)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17-18H,3,6-7,10-12H2,1H3/t13-,15-/m0/s1.
What are the key properties of (1S,2S)-1-[1-(benzenesulfonyl)cyclohexyl]-2-methylpropane-1,3-diol?
(1S,2S)-1-[1-(benzenesulfonyl)cyclohexyl]-2-methylpropane-1,3-diol has a molecular weight of 312.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[1-(benzenesulfonyl)cyclohexyl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 10903059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).