4-(benzenesulfonyl)-7-phenyloxepan-3-one

C18H18O4S — CID 11416246

IUPAC4-(benzenesulfonyl)-7-phenyloxepan-3-one
SMILESO=C1COC(c2ccccc2)CCC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O4S/c19-16-13-22-17(14-7-3-1-4-8-14)11-12-18(16)23(20,21)15-9-5-2-6-10-15/h1-10,17-18H,11-13H2
InChIKeyRACNEMVBSDYRLO-UHFFFAOYSA-N
MW330.40 g/mol
LogP2.95
Rot. Bonds3

About 4-(benzenesulfonyl)-7-phenyloxepan-3-one

4-(benzenesulfonyl)-7-phenyloxepan-3-one (PubChem CID 11416246) has the molecular formula C18H18O4S and a molecular weight of 330.40 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-7-phenyloxepan-3-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-7-phenyloxepan-3-one
PubChem CID11416246
Molecular FormulaC18H18O4S
Molecular Weight330.40 g/mol
Exact Mass330.09
IUPAC Name4-(benzenesulfonyl)-7-phenyloxepan-3-one
SMILESO=C1COC(c2ccccc2)CCC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O4S/c19-16-13-22-17(14-7-3-1-4-8-14)11-12-18(16)23(20,21)15-9-5-2-6-10-15/h1-10,17-18H,11-13H2
InChIKeyRACNEMVBSDYRLO-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Ethyl-5-(2-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)furan-3-one
CID 69958466
(E,2R)-5-(benzenesulfonyl)-3,3-dimethyl-2-phenylmethoxypent-4-enal
CID 10872050
2-(Benzenesulfonyl)-5-phenyloxolan-3-one
CID 11301102
benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate
CID 11362788
1-(4-Methylphenyl)sulfonyl-1-methylsulfanyl-3-phenylmethoxypropan-2-one
CID 13662200
4-(Benzenesulfonyl)-5-phenyloxolan-2-one
CID 13865192
4-(Benzenesulfonyl)-6-phenyloxan-2-one
CID 14056125
5-(Benzenesulfonyl)-6-phenyloxan-2-one
CID 15920907
5-(Benzenesulfonyl)-8-phenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one
CID 16724898
(4S,5S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenyloxolan-3-one
CID 122363978
(5R)-2,2-dimethyl-5-phenyl-4-phenylsulfanyloxolan-3-one
CID 134877399
2-(Benzenesulfonylmethyl)-5-benzyloxolan-3-one
CID 164685365

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-7-phenyloxepan-3-one?
The IUPAC name of 4-(benzenesulfonyl)-7-phenyloxepan-3-one (CID 11416246) is 4-(benzenesulfonyl)-7-phenyloxepan-3-one.
What is the SMILES notation for 4-(benzenesulfonyl)-7-phenyloxepan-3-one?
The canonical SMILES for 4-(benzenesulfonyl)-7-phenyloxepan-3-one is O=C1COC(c2ccccc2)CCC1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-7-phenyloxepan-3-one?
The InChIKey is RACNEMVBSDYRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S/c19-16-13-22-17(14-7-3-1-4-8-14)11-12-18(16)23(20,21)15-9-5-2-6-10-15/h1-10,17-18H,11-13H2.
What are the key properties of 4-(benzenesulfonyl)-7-phenyloxepan-3-one?
4-(benzenesulfonyl)-7-phenyloxepan-3-one has a molecular weight of 330.40 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-7-phenyloxepan-3-one is sourced from PubChem (CID 11416246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).