5-(benzenesulfonyl)-6-phenyloxan-2-one

C17H16O4S — CID 15920907

IUPAC5-(benzenesulfonyl)-6-phenyloxan-2-one
SMILESO=C1CCC(S(=O)(=O)c2ccccc2)C(c2ccccc2)O1
InChIInChI=1S/C17H16O4S/c18-16-12-11-15(17(21-16)13-7-3-1-4-8-13)22(19,20)14-9-5-2-6-10-14/h1-10,15,17H,11-12H2
InChIKeyPZGRIHNWPNKRRU-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.91
Rot. Bonds3

About 5-(benzenesulfonyl)-6-phenyloxan-2-one

5-(benzenesulfonyl)-6-phenyloxan-2-one (PubChem CID 15920907) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-6-phenyloxan-2-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-6-phenyloxan-2-one
PubChem CID15920907
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name5-(benzenesulfonyl)-6-phenyloxan-2-one
SMILESO=C1CCC(S(=O)(=O)c2ccccc2)C(c2ccccc2)O1
InChIInChI=1S/C17H16O4S/c18-16-12-11-15(17(21-16)13-7-3-1-4-8-13)22(19,20)14-9-5-2-6-10-14/h1-10,15,17H,11-12H2
InChIKeyPZGRIHNWPNKRRU-UHFFFAOYSA-N
XLogP2.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
3-(benzylsulfanyl)-4-hydroxy-6-phenyl-5,6-dihydro-2H-pyran-2-one
CID 53775700
4-hydroxy-6-(3-methylbutyl)-6-phenyl-3-(phenylsulfanyl)-5,6-dihydro-2H-pyran-2-one
CID 53787758
5,6-Dihydro-4-hydroxy-6-phenyl-3-[(2-phenylethyl)thio]-2H-pyran-2-one
CID 54573688
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
(4S,5S,6S)-5-methyl-6-(4-phenylphenyl)-4-phenylsulfanyloxan-2-one
CID 16725261
2-Fluorobenzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 2221601
(1,1,4-Trioxothiochromen-3-yl)methyl benzoate
CID 12741899
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
(5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
CID 50990859
(5R,6S)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
CID 50990860
Benzyl 4,4-difluoro-4-(phenylsulfonyl)butanoate
CID 163297753

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-6-phenyloxan-2-one?
The IUPAC name of 5-(benzenesulfonyl)-6-phenyloxan-2-one (CID 15920907) is 5-(benzenesulfonyl)-6-phenyloxan-2-one.
What is the SMILES notation for 5-(benzenesulfonyl)-6-phenyloxan-2-one?
The canonical SMILES for 5-(benzenesulfonyl)-6-phenyloxan-2-one is O=C1CCC(S(=O)(=O)c2ccccc2)C(c2ccccc2)O1.
What is the InChIKey of 5-(benzenesulfonyl)-6-phenyloxan-2-one?
The InChIKey is PZGRIHNWPNKRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c18-16-12-11-15(17(21-16)13-7-3-1-4-8-13)22(19,20)14-9-5-2-6-10-14/h1-10,15,17H,11-12H2.
What are the key properties of 5-(benzenesulfonyl)-6-phenyloxan-2-one?
5-(benzenesulfonyl)-6-phenyloxan-2-one has a molecular weight of 316.38 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-6-phenyloxan-2-one is sourced from PubChem (CID 15920907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).