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

C13H16O4S — CID 23241156

IUPAC(4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
SMILESCc1ccc(S(=O)(=O)C[C@@H]2CC(=O)O[C@H]2C)cc1
InChIInChI=1S/C13H16O4S/c1-9-3-5-12(6-4-9)18(15,16)8-11-7-13(14)17-10(11)2/h3-6,10-11H,7-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyGZFZHSKKILCTDE-QWRGUYRKSA-N
MW268.33 g/mol
LogP1.72
Rot. Bonds3

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

(4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one (PubChem CID 23241156) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is (4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
PubChem CID23241156
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name(4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
SMILESCc1ccc(S(=O)(=O)C[C@@H]2CC(=O)O[C@H]2C)cc1
InChIInChI=1S/C13H16O4S/c1-9-3-5-12(6-4-9)18(15,16)8-11-7-13(14)17-10(11)2/h3-6,10-11H,7-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyGZFZHSKKILCTDE-QWRGUYRKSA-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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one?
The IUPAC name of (4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one (CID 23241156) is (4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one.
What is the SMILES notation for (4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one?
The canonical SMILES for (4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one is Cc1ccc(S(=O)(=O)C[C@@H]2CC(=O)O[C@H]2C)cc1.
What is the InChIKey of (4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one?
The InChIKey is GZFZHSKKILCTDE-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H16O4S/c1-9-3-5-12(6-4-9)18(15,16)8-11-7-13(14)17-10(11)2/h3-6,10-11H,7-8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one?
(4R,5S)-5-methyl-4-[(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)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one is sourced from PubChem (CID 23241156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).