(2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one

C18H20O4S — CID 100989865

IUPAC(2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one
SMILESCc1ccc(S(=O)(=O)C[C@H](C(=O)c2ccccc2)[C@H](C)O)cc1
InChIInChI=1S/C18H20O4S/c1-13-8-10-16(11-9-13)23(21,22)12-17(14(2)19)18(20)15-6-4-3-5-7-15/h3-11,14,17,19H,12H2,1-2H3/t14-,17-/m0/s1
InChIKeyOWJMSQAVRFOKHV-YOEHRIQHSA-N
MW332.42 g/mol
LogP2.65
Rot. Bonds6

About (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one

(2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one (PubChem CID 100989865) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one
PubChem CID100989865
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Name(2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one
SMILESCc1ccc(S(=O)(=O)C[C@H](C(=O)c2ccccc2)[C@H](C)O)cc1
InChIInChI=1S/C18H20O4S/c1-13-8-10-16(11-9-13)23(21,22)12-17(14(2)19)18(20)15-6-4-3-5-7-15/h3-11,14,17,19H,12H2,1-2H3/t14-,17-/m0/s1
InChIKeyOWJMSQAVRFOKHV-YOEHRIQHSA-N
XLogP2.65
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylmethyl]heptan-4-one
CID 100989847
3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one
CID 139307124
(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpropan-2-ol
CID 14640296
(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 12759347
2-hydroxy-1-[3-[(2R)-1-(4-methylphenyl)sulfonylpropan-2-yl]phenyl]ethanone
CID 58417517
2-methyl-3-(4-methylphenyl)sulfonyl-N-phenylpropanamide
CID 10245288
(2S)-1-(benzenesulfonyl)propan-2-ol
CID 11127286
N-[(1S)-2-(4-methylphenyl)sulfonyl-1-phenylethoxy]-N-phenylbenzamide
CID 162413855
6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one
CID 5006205
2-methyl-1-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]propan-1-one
CID 176584326
3-hydroxy-1-phenyl-2-(2-phenylethyl)butan-1-one
CID 101155238
(1R,2S)-3-(4-methylphenyl)sulfonyl-1,2-diphenylpropan-1-amine
CID 167596335

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one?
The IUPAC name of (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one (CID 100989865) is (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one?
The canonical SMILES for (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one is Cc1ccc(S(=O)(=O)C[C@H](C(=O)c2ccccc2)[C@H](C)O)cc1.
What is the InChIKey of (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one?
The InChIKey is OWJMSQAVRFOKHV-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H20O4S/c1-13-8-10-16(11-9-13)23(21,22)12-17(14(2)19)18(20)15-6-4-3-5-7-15/h3-11,14,17,19H,12H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one?
(2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one has a molecular weight of 332.42 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one is sourced from PubChem (CID 100989865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).