(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylmethyl]heptan-4-one

C15H22O4S — CID 100989847

IUPAC(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylmethyl]heptan-4-one
SMILESCCCC(=O)[C@H](CS(=O)(=O)c1ccc(C)cc1)[C@@H](C)O
InChIInChI=1S/C15H22O4S/c1-4-5-15(17)14(12(3)16)10-20(18,19)13-8-6-11(2)7-9-13/h6-9,12,14,16H,4-5,10H2,1-3H3/t12-,14-/m1/s1
InChIKeyLNVNQPKTSSIGRQ-TZMCWYRMSA-N
MW298.40 g/mol
LogP2.13
Rot. Bonds7

About (2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylmethyl]heptan-4-one

(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylmethyl]heptan-4-one (PubChem CID 100989847) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is (2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylmethyl]heptan-4-one.

Molecular Properties

Compound Name(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylmethyl]heptan-4-one
PubChem CID100989847
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylmethyl]heptan-4-one
SMILESCCCC(=O)[C@H](CS(=O)(=O)c1ccc(C)cc1)[C@@H](C)O
InChIInChI=1S/C15H22O4S/c1-4-5-15(17)14(12(3)16)10-20(18,19)13-8-6-11(2)7-9-13/h6-9,12,14,16H,4-5,10H2,1-3H3/t12-,14-/m1/s1
InChIKeyLNVNQPKTSSIGRQ-TZMCWYRMSA-N
XLogP2.13
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylmethyl]heptan-4-one 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

(2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one
CID 100989865
[(2S,3S)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate
CID 100989836
[(2S,3R)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate
CID 100989837
(2R)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpropan-2-amine
CID 169438793
1-amino-3-(4-methylphenyl)sulfonylpropan-2-ol
CID 79022105
2-(4-methylphenyl)hexan-3-one
CID 83047098
2-hydroxy-1-[3-[(2R)-1-(4-methylphenyl)sulfonylpropan-2-yl]phenyl]ethanone
CID 58417517
1-(2,2-diiodoethylsulfonyl)-4-methylbenzene
CID 10993804
2-methyl-3,4-bis-(4-methylphenyl)sulfonylbutanoic acid
CID 19609073
3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one
CID 139307124
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
(3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]hexane-2,4-diol
CID 131849424

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylmethyl]heptan-4-one?
The IUPAC name of (2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylmethyl]heptan-4-one (CID 100989847) is (2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylmethyl]heptan-4-one.
What is the SMILES notation for (2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylmethyl]heptan-4-one?
The canonical SMILES for (2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylmethyl]heptan-4-one is CCCC(=O)[C@H](CS(=O)(=O)c1ccc(C)cc1)[C@@H](C)O.
What is the InChIKey of (2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylmethyl]heptan-4-one?
The InChIKey is LNVNQPKTSSIGRQ-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H22O4S/c1-4-5-15(17)14(12(3)16)10-20(18,19)13-8-6-11(2)7-9-13/h6-9,12,14,16H,4-5,10H2,1-3H3/t12-,14-/m1/s1.
What are the key properties of (2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylmethyl]heptan-4-one?
(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylmethyl]heptan-4-one has a molecular weight of 298.40 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylmethyl]heptan-4-one is sourced from PubChem (CID 100989847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).