(3S,4S,5R)-3-(benzenesulfonyl)-5-methyl-4-phenyloxan-2-one

C18H18O4S — CID 102425315

IUPAC(3S,4S,5R)-3-(benzenesulfonyl)-5-methyl-4-phenyloxan-2-one
SMILESC[C@H]1COC(=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C18H18O4S/c1-13-12-22-18(19)17(16(13)14-8-4-2-5-9-14)23(20,21)15-10-6-3-7-11-15/h2-11,13,16-17H,12H2,1H3/t13-,16-,17-/m0/s1
InChIKeySTBVCTLOHNLZBR-JQFCIGGWSA-N
MW330.40 g/mol
LogP2.81
Rot. Bonds3

About (3S,4S,5R)-3-(benzenesulfonyl)-5-methyl-4-phenyloxan-2-one

(3S,4S,5R)-3-(benzenesulfonyl)-5-methyl-4-phenyloxan-2-one (PubChem CID 102425315) has the molecular formula C18H18O4S and a molecular weight of 330.40 g/mol. Its IUPAC name is (3S,4S,5R)-3-(benzenesulfonyl)-5-methyl-4-phenyloxan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-3-(benzenesulfonyl)-5-methyl-4-phenyloxan-2-one
PubChem CID102425315
Molecular FormulaC18H18O4S
Molecular Weight330.40 g/mol
Exact Mass330.09
IUPAC Name(3S,4S,5R)-3-(benzenesulfonyl)-5-methyl-4-phenyloxan-2-one
SMILESC[C@H]1COC(=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C18H18O4S/c1-13-12-22-18(19)17(16(13)14-8-4-2-5-9-14)23(20,21)15-10-6-3-7-11-15/h2-11,13,16-17H,12H2,1H3/t13-,16-,17-/m0/s1
InChIKeySTBVCTLOHNLZBR-JQFCIGGWSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 13628775
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CID 118209389
trans-Dihydrorofecoxib
CID 44323766
4-(4-methylsulfonylphenyl)-3-phenyl-3H-furan-2-one
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(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
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sodium (4R,5S)-6-hydroxy-5-(4-methylsulfonylphenyl)-4-phenylhexanoate
CID 44323818
(3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihydro-furan-2-one
CID 44323830
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
5-[4-(Benzenesulfonyl)phenyl]-3-methylpentanoic acid
CID 53716947
Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238
3-[4'-(2-Ethoxycarbonyl-ethanesulfonyl)-biphenyl-4-sulfonyl]-propionic acid ethyl ester
CID 3092021

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-(benzenesulfonyl)-5-methyl-4-phenyloxan-2-one?
The IUPAC name of (3S,4S,5R)-3-(benzenesulfonyl)-5-methyl-4-phenyloxan-2-one (CID 102425315) is (3S,4S,5R)-3-(benzenesulfonyl)-5-methyl-4-phenyloxan-2-one.
What is the SMILES notation for (3S,4S,5R)-3-(benzenesulfonyl)-5-methyl-4-phenyloxan-2-one?
The canonical SMILES for (3S,4S,5R)-3-(benzenesulfonyl)-5-methyl-4-phenyloxan-2-one is C[C@H]1COC(=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4S,5R)-3-(benzenesulfonyl)-5-methyl-4-phenyloxan-2-one?
The InChIKey is STBVCTLOHNLZBR-JQFCIGGWSA-N. The full InChI is InChI=1S/C18H18O4S/c1-13-12-22-18(19)17(16(13)14-8-4-2-5-9-14)23(20,21)15-10-6-3-7-11-15/h2-11,13,16-17H,12H2,1H3/t13-,16-,17-/m0/s1.
What are the key properties of (3S,4S,5R)-3-(benzenesulfonyl)-5-methyl-4-phenyloxan-2-one?
(3S,4S,5R)-3-(benzenesulfonyl)-5-methyl-4-phenyloxan-2-one has a molecular weight of 330.40 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-(benzenesulfonyl)-5-methyl-4-phenyloxan-2-one is sourced from PubChem (CID 102425315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).