(4R,5S,6S)-5-(benzenesulfonyl)-4-methyl-6-phenyloxan-2-one

C18H18O4S — CID 102593365

IUPAC(4R,5S,6S)-5-(benzenesulfonyl)-4-methyl-6-phenyloxan-2-one
SMILESC[C@@H]1CC(=O)O[C@@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O4S/c1-13-12-16(19)22-17(14-8-4-2-5-9-14)18(13)23(20,21)15-10-6-3-7-11-15/h2-11,13,17-18H,12H2,1H3/t13-,17+,18+/m1/s1
InChIKeyPMIJPJLTTBVYDZ-BVGQSLNGSA-N
MW330.40 g/mol
LogP3.15
Rot. Bonds3

About (4R,5S,6S)-5-(benzenesulfonyl)-4-methyl-6-phenyloxan-2-one

(4R,5S,6S)-5-(benzenesulfonyl)-4-methyl-6-phenyloxan-2-one (PubChem CID 102593365) has the molecular formula C18H18O4S and a molecular weight of 330.40 g/mol. Its IUPAC name is (4R,5S,6S)-5-(benzenesulfonyl)-4-methyl-6-phenyloxan-2-one.

Molecular Properties

Compound Name(4R,5S,6S)-5-(benzenesulfonyl)-4-methyl-6-phenyloxan-2-one
PubChem CID102593365
Molecular FormulaC18H18O4S
Molecular Weight330.40 g/mol
Exact Mass330.09
IUPAC Name(4R,5S,6S)-5-(benzenesulfonyl)-4-methyl-6-phenyloxan-2-one
SMILESC[C@@H]1CC(=O)O[C@@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O4S/c1-13-12-16(19)22-17(14-8-4-2-5-9-14)18(13)23(20,21)15-10-6-3-7-11-15/h2-11,13,17-18H,12H2,1H3/t13-,17+,18+/m1/s1
InChIKeyPMIJPJLTTBVYDZ-BVGQSLNGSA-N
XLogP3.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzenesulfonyl)-6-phenyloxan-2-one
CID 14056125
(2S,3S)-5-oxo-2-phenyloxolane-3-carboxylic acid
CID 825874
(4S,5S)-4-amino-5-phenyloxolan-2-one
CID 10867626
(4S,5R)-4-methylsulfanyl-5-phenyloxolan-2-one
CID 132551217
(4S,5R)-4-amino-5-phenyloxolan-2-one;hydrochloride
CID 67643297
(3S,4S,5R)-4-(benzenesulfonyl)-2-methyl-3,5-diphenyl-1,2-oxazolidine
CID 124813963
4-(4-methylphenyl)-5-phenyloxolan-2-one
CID 144706058
[(1S,2R,3S)-2-(benzenesulfonyl)-3-phenylcyclopropyl]-phenylmethanone
CID 15419338
1-methyl-4-(2-methyl-3-phenylcyclopropyl)sulfonylbenzene
CID 70867631
(4S,5S)-4-(2-hydroxyethyl)-5-phenyloxolan-2-one
CID 11424286
(4S,5R,6R)-5-acetyl-4,6-diphenyloxan-2-one
CID 15448194
[(1S,2R,3R)-2-(benzenesulfonyl)-3-phenylcyclopropyl]methanamine
CID 124746264

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-5-(benzenesulfonyl)-4-methyl-6-phenyloxan-2-one?
The IUPAC name of (4R,5S,6S)-5-(benzenesulfonyl)-4-methyl-6-phenyloxan-2-one (CID 102593365) is (4R,5S,6S)-5-(benzenesulfonyl)-4-methyl-6-phenyloxan-2-one.
What is the SMILES notation for (4R,5S,6S)-5-(benzenesulfonyl)-4-methyl-6-phenyloxan-2-one?
The canonical SMILES for (4R,5S,6S)-5-(benzenesulfonyl)-4-methyl-6-phenyloxan-2-one is C[C@@H]1CC(=O)O[C@@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (4R,5S,6S)-5-(benzenesulfonyl)-4-methyl-6-phenyloxan-2-one?
The InChIKey is PMIJPJLTTBVYDZ-BVGQSLNGSA-N. The full InChI is InChI=1S/C18H18O4S/c1-13-12-16(19)22-17(14-8-4-2-5-9-14)18(13)23(20,21)15-10-6-3-7-11-15/h2-11,13,17-18H,12H2,1H3/t13-,17+,18+/m1/s1.
What are the key properties of (4R,5S,6S)-5-(benzenesulfonyl)-4-methyl-6-phenyloxan-2-one?
(4R,5S,6S)-5-(benzenesulfonyl)-4-methyl-6-phenyloxan-2-one has a molecular weight of 330.40 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-5-(benzenesulfonyl)-4-methyl-6-phenyloxan-2-one is sourced from PubChem (CID 102593365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).