(4R,5S)-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one

C13H16O4S — CID 101385436

IUPAC(4R,5S)-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
SMILESCc1ccc(S(=O)(=O)C[C@H]2OC(=O)C[C@H]2C)cc1
InChIInChI=1S/C13H16O4S/c1-9-3-5-11(6-4-9)18(15,16)8-12-10(2)7-13(14)17-12/h3-6,10,12H,7-8H2,1-2H3/t10-,12-/m1/s1
InChIKeyGACZFKYLYIGWBW-ZYHUDNBSSA-N
MW268.33 g/mol
LogP1.72
Rot. Bonds3

About (4R,5S)-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one

(4R,5S)-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one (PubChem CID 101385436) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is (4R,5S)-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
PubChem CID101385436
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name(4R,5S)-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
SMILESCc1ccc(S(=O)(=O)C[C@H]2OC(=O)C[C@H]2C)cc1
InChIInChI=1S/C13H16O4S/c1-9-3-5-11(6-4-9)18(15,16)8-12-10(2)7-13(14)17-12/h3-6,10,12H,7-8H2,1-2H3/t10-,12-/m1/s1
InChIKeyGACZFKYLYIGWBW-ZYHUDNBSSA-N
XLogP1.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,5S)-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-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

(4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
CID 23241156
1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene
CID 135305328
3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane
CID 10106376
1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene
CID 157322194
(4S,5R)-5-(hydroxymethyl)-4-methyloxolan-2-one
CID 10820549
(1S,4R,6R)-6-[(4-methylphenyl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 11087103
1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene
CID 748157
(1S,3R,3aR)-1-methyl-3-[(4-methylphenyl)sulfonylmethyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole
CID 171465964
(5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
CID 57001804
(3S)-3-[(4-methylphenyl)sulfonylmethyl]piperidin-2-one
CID 160872668
(4S,5S)-5-(2-hydroxyethyl)-4-methyloxolan-2-one
CID 131131118
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one?
The IUPAC name of (4R,5S)-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one (CID 101385436) is (4R,5S)-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one.
What is the SMILES notation for (4R,5S)-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one?
The canonical SMILES for (4R,5S)-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one is Cc1ccc(S(=O)(=O)C[C@H]2OC(=O)C[C@H]2C)cc1.
What is the InChIKey of (4R,5S)-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one?
The InChIKey is GACZFKYLYIGWBW-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H16O4S/c1-9-3-5-11(6-4-9)18(15,16)8-12-10(2)7-13(14)17-12/h3-6,10,12H,7-8H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of (4R,5S)-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one?
(4R,5S)-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one has a molecular weight of 268.33 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one is sourced from PubChem (CID 101385436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).