2-(benzenesulfonylmethyl)-5-benzyloxolan-3-one

C18H18O4S — CID 164685365

IUPAC2-(benzenesulfonylmethyl)-5-benzyloxolan-3-one
SMILESO=C1CC(Cc2ccccc2)OC1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O4S/c19-17-12-15(11-14-7-3-1-4-8-14)22-18(17)13-23(20,21)16-9-5-2-6-10-16/h1-10,15,18H,11-13H2
InChIKeyFPUQLJOIKCPQDM-UHFFFAOYSA-N
MW330.40 g/mol
LogP2.43
Rot. Bonds5

About 2-(benzenesulfonylmethyl)-5-benzyloxolan-3-one

2-(benzenesulfonylmethyl)-5-benzyloxolan-3-one (PubChem CID 164685365) has the molecular formula C18H18O4S and a molecular weight of 330.40 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-5-benzyloxolan-3-one.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-5-benzyloxolan-3-one
PubChem CID164685365
Molecular FormulaC18H18O4S
Molecular Weight330.40 g/mol
Exact Mass330.09
IUPAC Name2-(benzenesulfonylmethyl)-5-benzyloxolan-3-one
SMILESO=C1CC(Cc2ccccc2)OC1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O4S/c19-17-12-15(11-14-7-3-1-4-8-14)22-18(17)13-23(20,21)16-9-5-2-6-10-16/h1-10,15,18H,11-13H2
InChIKeyFPUQLJOIKCPQDM-UHFFFAOYSA-N
XLogP2.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tetramic acid, 76
CID 91899484
[1-(4-Methylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495945
5-Methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 14227219
2-Methoxy-1-phenyl-2-(phenylsulfonyl)ethanone
CID 15556726
4-Ethoxy-1,1-dioxo-2,5-diphenylthiophen-3-one
CID 12570199
Ethyl 4-methylphenyl(phenylsulfonyl)acetate
CID 11186213
2-(Benzenesulfonyl)-5-phenyloxolan-3-one
CID 11301102
Ethyl phenyl(phenylsulfonyl)acetate
CID 13570522
(5S)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one
CID 13758394
5-Methoxy-4-methyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 14227221
(2E)-2-(benzenesulfonylmethylidene)-5-benzyloxolane
CID 15417456
(4S,5S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenyloxolan-3-one
CID 122363978

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-5-benzyloxolan-3-one?
The IUPAC name of 2-(benzenesulfonylmethyl)-5-benzyloxolan-3-one (CID 164685365) is 2-(benzenesulfonylmethyl)-5-benzyloxolan-3-one.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-5-benzyloxolan-3-one?
The canonical SMILES for 2-(benzenesulfonylmethyl)-5-benzyloxolan-3-one is O=C1CC(Cc2ccccc2)OC1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-5-benzyloxolan-3-one?
The InChIKey is FPUQLJOIKCPQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S/c19-17-12-15(11-14-7-3-1-4-8-14)22-18(17)13-23(20,21)16-9-5-2-6-10-16/h1-10,15,18H,11-13H2.
What are the key properties of 2-(benzenesulfonylmethyl)-5-benzyloxolan-3-one?
2-(benzenesulfonylmethyl)-5-benzyloxolan-3-one has a molecular weight of 330.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-5-benzyloxolan-3-one is sourced from PubChem (CID 164685365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).