(5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyloxolan-2-one

C18H18O4S — CID 122380835

IUPAC(5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyloxolan-2-one
SMILESCc1ccc(S(=O)(=O)C[C@@]2(c3ccccc3)CCC(=O)O2)cc1
InChIInChI=1S/C18H18O4S/c1-14-7-9-16(10-8-14)23(20,21)13-18(12-11-17(19)22-18)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3/t18-/m1/s1
InChIKeyIKYNEZGXLLPZMO-GOSISDBHSA-N
MW330.41 g/mol
LogP3.00
Rot. Bonds4

About (5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyloxolan-2-one

(5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyloxolan-2-one (PubChem CID 122380835) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is (5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyloxolan-2-one
PubChem CID122380835
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Name(5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyloxolan-2-one
SMILESCc1ccc(S(=O)(=O)C[C@@]2(c3ccccc3)CCC(=O)O2)cc1
InChIInChI=1S/C18H18O4S/c1-14-7-9-16(10-8-14)23(20,21)13-18(12-11-17(19)22-18)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3/t18-/m1/s1
InChIKeyIKYNEZGXLLPZMO-GOSISDBHSA-N
XLogP3.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyloxolan-2-one?
The IUPAC name of (5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyloxolan-2-one (CID 122380835) is (5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyloxolan-2-one.
What is the SMILES notation for (5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyloxolan-2-one?
The canonical SMILES for (5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyloxolan-2-one is Cc1ccc(S(=O)(=O)C[C@@]2(c3ccccc3)CCC(=O)O2)cc1.
What is the InChIKey of (5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyloxolan-2-one?
The InChIKey is IKYNEZGXLLPZMO-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18O4S/c1-14-7-9-16(10-8-14)23(20,21)13-18(12-11-17(19)22-18)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3/t18-/m1/s1.
What are the key properties of (5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyloxolan-2-one?
(5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyloxolan-2-one has a molecular weight of 330.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-methylphenyl)sulfonylmethyl]-5-phenyloxolan-2-one is sourced from PubChem (CID 122380835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).