1-(3-methylsulfonylcyclohexyl)-2-phenylethane-1,2-diol

C15H22O4S — CID 103459516

IUPAC1-(3-methylsulfonylcyclohexyl)-2-phenylethane-1,2-diol
SMILESCS(=O)(=O)C1CCCC(C(O)C(O)c2ccccc2)C1
InChIInChI=1S/C15H22O4S/c1-20(18,19)13-9-5-8-12(10-13)15(17)14(16)11-6-3-2-4-7-11/h2-4,6-7,12-17H,5,8-10H2,1H3
InChIKeyFFCAYJDMWRQBQK-UHFFFAOYSA-N
MW298.40 g/mol
LogP1.68
Rot. Bonds4

About 1-(3-methylsulfonylcyclohexyl)-2-phenylethane-1,2-diol

1-(3-methylsulfonylcyclohexyl)-2-phenylethane-1,2-diol (PubChem CID 103459516) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is 1-(3-methylsulfonylcyclohexyl)-2-phenylethane-1,2-diol.

Molecular Properties

Compound Name1-(3-methylsulfonylcyclohexyl)-2-phenylethane-1,2-diol
PubChem CID103459516
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name1-(3-methylsulfonylcyclohexyl)-2-phenylethane-1,2-diol
SMILESCS(=O)(=O)C1CCCC(C(O)C(O)c2ccccc2)C1
InChIInChI=1S/C15H22O4S/c1-20(18,19)13-9-5-8-12(10-13)15(17)14(16)11-6-3-2-4-7-11/h2-4,6-7,12-17H,5,8-10H2,1H3
InChIKeyFFCAYJDMWRQBQK-UHFFFAOYSA-N
XLogP1.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cyclooctyl-(3-methylsulfonylcyclohexyl)methanol
CID 80604080
3-methylsulfonyl-N-(1-phenylpropyl)cyclohexan-1-amine
CID 79002828
2-methoxy-1-(3-methylsulfonylcyclohexyl)-2-phenylethanone
CID 116751376
(3S)-3-amino-N-[(1R,3R)-3-methylsulfonylcyclohexyl]-3-phenylpropanamide
CID 99776355
(2,6-dimethyl-4-pyridinyl)-(3-methylsulfonylcyclohexyl)methanol
CID 107502764
3-amino-N-(3-methylsulfonylcyclohexyl)-3-phenylpropanamide;hydrochloride
CID 91645891
1-(3-methylsulfonylcyclohexyl)pentane-1,2-diol
CID 103455003
2-(3-methylcyclohexyl)-1-phenylpropan-1-ol
CID 104846164
(3-bromo-2-methylphenyl)-(3-methylsulfonylcyclohexyl)methanol
CID 115822100
(4-bromo-3,5-dimethylphenyl)-(3-methylsulfonylcyclohexyl)methanol
CID 114329804
(2R)-2-amino-2-(3-methylsulfonylcyclohexyl)acetic acid
CID 106702897
[(3-methylphenyl)-(3-methylsulfonylcyclohexyl)methyl]hydrazine
CID 105200776

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylcyclohexyl)-2-phenylethane-1,2-diol?
The IUPAC name of 1-(3-methylsulfonylcyclohexyl)-2-phenylethane-1,2-diol (CID 103459516) is 1-(3-methylsulfonylcyclohexyl)-2-phenylethane-1,2-diol.
What is the SMILES notation for 1-(3-methylsulfonylcyclohexyl)-2-phenylethane-1,2-diol?
The canonical SMILES for 1-(3-methylsulfonylcyclohexyl)-2-phenylethane-1,2-diol is CS(=O)(=O)C1CCCC(C(O)C(O)c2ccccc2)C1.
What is the InChIKey of 1-(3-methylsulfonylcyclohexyl)-2-phenylethane-1,2-diol?
The InChIKey is FFCAYJDMWRQBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-20(18,19)13-9-5-8-12(10-13)15(17)14(16)11-6-3-2-4-7-11/h2-4,6-7,12-17H,5,8-10H2,1H3.
What are the key properties of 1-(3-methylsulfonylcyclohexyl)-2-phenylethane-1,2-diol?
1-(3-methylsulfonylcyclohexyl)-2-phenylethane-1,2-diol has a molecular weight of 298.40 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylcyclohexyl)-2-phenylethane-1,2-diol is sourced from PubChem (CID 103459516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).