3-hydroxy-1-(2-methylphenyl)-2-methylsulfonylpropan-1-one

C11H14O4S — CID 102549954

IUPAC3-hydroxy-1-(2-methylphenyl)-2-methylsulfonylpropan-1-one
SMILESCc1ccccc1C(=O)C(CO)S(C)(=O)=O
InChIInChI=1S/C11H14O4S/c1-8-5-3-4-6-9(8)11(13)10(7-12)16(2,14)15/h3-6,10,12H,7H2,1-2H3
InChIKeyOLMHJDWKRLNMJA-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.58
Rot. Bonds4

About 3-hydroxy-1-(2-methylphenyl)-2-methylsulfonylpropan-1-one

3-hydroxy-1-(2-methylphenyl)-2-methylsulfonylpropan-1-one (PubChem CID 102549954) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-hydroxy-1-(2-methylphenyl)-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-(2-methylphenyl)-2-methylsulfonylpropan-1-one
PubChem CID102549954
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name3-hydroxy-1-(2-methylphenyl)-2-methylsulfonylpropan-1-one
SMILESCc1ccccc1C(=O)C(CO)S(C)(=O)=O
InChIInChI=1S/C11H14O4S/c1-8-5-3-4-6-9(8)11(13)10(7-12)16(2,14)15/h3-6,10,12H,7H2,1-2H3
InChIKeyOLMHJDWKRLNMJA-UHFFFAOYSA-N
XLogP0.58
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-aminophenyl)-3-hydroxy-2-methylsulfonylpropan-1-one
CID 102549946
2-decyl-1-(2-methylphenyl)butane-1,3-dione
CID 69380957
2-methyl-3-(2-methylphenyl)-3-oxopropanamide
CID 121217093
2-(methylamino)-1-(2-methylphenyl)propan-1-one
CID 56603536
1,2-bis(2-methylphenyl)ethanone
CID 11345119
1,3-dimethoxypropan-2-yl 2-methylbenzoate
CID 141353535
3-(2-methylphenyl)-3-oxo-2-phenylpropanamide
CID 174882127
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
2-(methylaminomethyl)-1-(2-methylphenyl)butan-1-one
CID 116923949
N-ethylsulfonyl-2-methylbenzamide
CID 18331687
N-(hydroxymethyl)-2-methylbenzamide
CID 5234338
2-hydroxy-1-(2-methylphenyl)-2-phenylethanone;4-methylbenzenesulfonic acid
CID 87744419

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(2-methylphenyl)-2-methylsulfonylpropan-1-one?
The IUPAC name of 3-hydroxy-1-(2-methylphenyl)-2-methylsulfonylpropan-1-one (CID 102549954) is 3-hydroxy-1-(2-methylphenyl)-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 3-hydroxy-1-(2-methylphenyl)-2-methylsulfonylpropan-1-one?
The canonical SMILES for 3-hydroxy-1-(2-methylphenyl)-2-methylsulfonylpropan-1-one is Cc1ccccc1C(=O)C(CO)S(C)(=O)=O.
What is the InChIKey of 3-hydroxy-1-(2-methylphenyl)-2-methylsulfonylpropan-1-one?
The InChIKey is OLMHJDWKRLNMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-8-5-3-4-6-9(8)11(13)10(7-12)16(2,14)15/h3-6,10,12H,7H2,1-2H3.
What are the key properties of 3-hydroxy-1-(2-methylphenyl)-2-methylsulfonylpropan-1-one?
3-hydroxy-1-(2-methylphenyl)-2-methylsulfonylpropan-1-one has a molecular weight of 242.30 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(2-methylphenyl)-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 102549954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).