2-methylsulfonyl-1-phenylpropane-1,3-diol

C10H14O4S — CID 102550536

IUPAC2-methylsulfonyl-1-phenylpropane-1,3-diol
SMILESCS(=O)(=O)C(CO)C(O)c1ccccc1
InChIInChI=1S/C10H14O4S/c1-15(13,14)9(7-11)10(12)8-5-3-2-4-6-8/h2-6,9-12H,7H2,1H3
InChIKeyWRLVHLOQGXHYGF-UHFFFAOYSA-N
MW230.28 g/mol
LogP0.13
Rot. Bonds4

About 2-methylsulfonyl-1-phenylpropane-1,3-diol

2-methylsulfonyl-1-phenylpropane-1,3-diol (PubChem CID 102550536) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is 2-methylsulfonyl-1-phenylpropane-1,3-diol.

Molecular Properties

Compound Name2-methylsulfonyl-1-phenylpropane-1,3-diol
PubChem CID102550536
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name2-methylsulfonyl-1-phenylpropane-1,3-diol
SMILESCS(=O)(=O)C(CO)C(O)c1ccccc1
InChIInChI=1S/C10H14O4S/c1-15(13,14)9(7-11)10(12)8-5-3-2-4-6-8/h2-6,9-12H,7H2,1H3
InChIKeyWRLVHLOQGXHYGF-UHFFFAOYSA-N
XLogP0.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methylsulfonyl-1-phenylpropane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-diphenylethane-1,2-diol;methanesulfonic acid
CID 57363902
bis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid
CID 138397343
2-iodo-2-methylsulfonyl-1-phenylethanol
CID 102550063
1-phenylethane-1,2-diol;1-phenylpropane-1,2-diol
CID 159196107
bis((1,3-dihydroxy-1-phenylpropan-2-yl)azanium);sulfate
CID 56844048
(1R,2R)-2-(benzenesulfonyl)-4,4-dimethyl-1-phenylpentan-1-ol
CID 101087934
1,2-diphenylethane-1,2-diol
CID 159073808
methyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate
CID 175120502
2-(4-methylsulfonylphenyl)-2-phenylethanol
CID 67638441
2-bromo-1-phenylpropane-1,3-diol
CID 21270529
(2R,3R)-1-phenylbutane-1,2,3,4-tetrol
CID 66722513
[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-dimethylazanium
CID 173093688

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-phenylpropane-1,3-diol?
The IUPAC name of 2-methylsulfonyl-1-phenylpropane-1,3-diol (CID 102550536) is 2-methylsulfonyl-1-phenylpropane-1,3-diol.
What is the SMILES notation for 2-methylsulfonyl-1-phenylpropane-1,3-diol?
The canonical SMILES for 2-methylsulfonyl-1-phenylpropane-1,3-diol is CS(=O)(=O)C(CO)C(O)c1ccccc1.
What is the InChIKey of 2-methylsulfonyl-1-phenylpropane-1,3-diol?
The InChIKey is WRLVHLOQGXHYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c1-15(13,14)9(7-11)10(12)8-5-3-2-4-6-8/h2-6,9-12H,7H2,1H3.
What are the key properties of 2-methylsulfonyl-1-phenylpropane-1,3-diol?
2-methylsulfonyl-1-phenylpropane-1,3-diol has a molecular weight of 230.28 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-phenylpropane-1,3-diol is sourced from PubChem (CID 102550536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).