(5S)-5-(4-methylphenyl)sulfonylcarbonyloxolan-2-one

C12H12O5S — CID 57062278

IUPAC(5S)-5-(4-methylphenyl)sulfonylcarbonyloxolan-2-one
SMILESCc1ccc(S(=O)(=O)C(=O)[C@@H]2CCC(=O)O2)cc1
InChIInChI=1S/C12H12O5S/c1-8-2-4-9(5-3-8)18(15,16)12(14)10-6-7-11(13)17-10/h2-5,10H,6-7H2,1H3/t10-/m0/s1
InChIKeyKOEVTFKHRTWONG-JTQLQIEISA-N
MW268.29 g/mol
LogP1.00
Rot. Bonds2

About (5S)-5-(4-methylphenyl)sulfonylcarbonyloxolan-2-one

(5S)-5-(4-methylphenyl)sulfonylcarbonyloxolan-2-one (PubChem CID 57062278) has the molecular formula C12H12O5S and a molecular weight of 268.29 g/mol. Its IUPAC name is (5S)-5-(4-methylphenyl)sulfonylcarbonyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-(4-methylphenyl)sulfonylcarbonyloxolan-2-one
PubChem CID57062278
Molecular FormulaC12H12O5S
Molecular Weight268.29 g/mol
Exact Mass268.04
IUPAC Name(5S)-5-(4-methylphenyl)sulfonylcarbonyloxolan-2-one
SMILESCc1ccc(S(=O)(=O)C(=O)[C@@H]2CCC(=O)O2)cc1
InChIInChI=1S/C12H12O5S/c1-8-2-4-9(5-3-8)18(15,16)12(14)10-6-7-11(13)17-10/h2-5,10H,6-7H2,1H3/t10-/m0/s1
InChIKeyKOEVTFKHRTWONG-JTQLQIEISA-N
XLogP1.00
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-methylphenyl)sulfonylcarbonyloxolan-2-one?
The IUPAC name of (5S)-5-(4-methylphenyl)sulfonylcarbonyloxolan-2-one (CID 57062278) is (5S)-5-(4-methylphenyl)sulfonylcarbonyloxolan-2-one.
What is the SMILES notation for (5S)-5-(4-methylphenyl)sulfonylcarbonyloxolan-2-one?
The canonical SMILES for (5S)-5-(4-methylphenyl)sulfonylcarbonyloxolan-2-one is Cc1ccc(S(=O)(=O)C(=O)[C@@H]2CCC(=O)O2)cc1.
What is the InChIKey of (5S)-5-(4-methylphenyl)sulfonylcarbonyloxolan-2-one?
The InChIKey is KOEVTFKHRTWONG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12O5S/c1-8-2-4-9(5-3-8)18(15,16)12(14)10-6-7-11(13)17-10/h2-5,10H,6-7H2,1H3/t10-/m0/s1.
What are the key properties of (5S)-5-(4-methylphenyl)sulfonylcarbonyloxolan-2-one?
(5S)-5-(4-methylphenyl)sulfonylcarbonyloxolan-2-one has a molecular weight of 268.29 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-methylphenyl)sulfonylcarbonyloxolan-2-one is sourced from PubChem (CID 57062278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).