(2S)-2-methylsulfonyl-1,3-diphenylpropan-1-one

C16H16O3S — CID 135042830

IUPAC(2S)-2-methylsulfonyl-1,3-diphenylpropan-1-one
SMILESCS(=O)(=O)[C@@H](Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C16H16O3S/c1-20(18,19)15(12-13-8-4-2-5-9-13)16(17)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3/t15-/m0/s1
InChIKeyCYFANAHTQSIFAW-HNNXBMFYSA-N
MW288.37 g/mol
LogP2.53
Rot. Bonds5

About (2S)-2-methylsulfonyl-1,3-diphenylpropan-1-one

(2S)-2-methylsulfonyl-1,3-diphenylpropan-1-one (PubChem CID 135042830) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is (2S)-2-methylsulfonyl-1,3-diphenylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-methylsulfonyl-1,3-diphenylpropan-1-one
PubChem CID135042830
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name(2S)-2-methylsulfonyl-1,3-diphenylpropan-1-one
SMILESCS(=O)(=O)[C@@H](Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C16H16O3S/c1-20(18,19)15(12-13-8-4-2-5-9-13)16(17)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3/t15-/m0/s1
InChIKeyCYFANAHTQSIFAW-HNNXBMFYSA-N
XLogP2.53
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-methylsulfonyl-3-phenylpropanoic acid
CID 93311954
2-benzyl-3-methoxy-1-phenylpropan-1-one
CID 177312202
(2R)-2-benzyl-3-(dimethylamino)-1-phenylpropan-1-one
CID 97356031
3-phenyl-2-sulfamoylpropanoic acid
CID 70062822
2-(dimethylamino)-1,3-diphenylpropan-1-one;hydrochloride
CID 15945335
1-(4-aminophenyl)-3-hydroxy-2-methylsulfonylpropan-1-one
CID 102549946
2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
CID 82840375
2-benzyl-1-phenylpent-4-yn-1-one
CID 101071946
2-heptylsulfonyl-3-phenylpropanoic acid
CID 60793032
ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate
CID 10707156
N-deuterio-N-[(2S)-1-oxo-1,3-diphenylpropan-2-yl]acetamide
CID 141364621
(3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid
CID 125149577

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methylsulfonyl-1,3-diphenylpropan-1-one?
The IUPAC name of (2S)-2-methylsulfonyl-1,3-diphenylpropan-1-one (CID 135042830) is (2S)-2-methylsulfonyl-1,3-diphenylpropan-1-one.
What is the SMILES notation for (2S)-2-methylsulfonyl-1,3-diphenylpropan-1-one?
The canonical SMILES for (2S)-2-methylsulfonyl-1,3-diphenylpropan-1-one is CS(=O)(=O)[C@@H](Cc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of (2S)-2-methylsulfonyl-1,3-diphenylpropan-1-one?
The InChIKey is CYFANAHTQSIFAW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-20(18,19)15(12-13-8-4-2-5-9-13)16(17)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-2-methylsulfonyl-1,3-diphenylpropan-1-one?
(2S)-2-methylsulfonyl-1,3-diphenylpropan-1-one has a molecular weight of 288.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methylsulfonyl-1,3-diphenylpropan-1-one is sourced from PubChem (CID 135042830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).