5-(benzenesulfonylmethyl)-2,2-dimethylfuran-3-one

C13H14O4S — CID 15231447

IUPAC5-(benzenesulfonylmethyl)-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(CS(=O)(=O)c2ccccc2)=CC1=O
InChIInChI=1S/C13H14O4S/c1-13(2)12(14)8-10(17-13)9-18(15,16)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyKBCVUAMOPMOSCN-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.72
Rot. Bonds3

About 5-(benzenesulfonylmethyl)-2,2-dimethylfuran-3-one

5-(benzenesulfonylmethyl)-2,2-dimethylfuran-3-one (PubChem CID 15231447) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 5-(benzenesulfonylmethyl)-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name5-(benzenesulfonylmethyl)-2,2-dimethylfuran-3-one
PubChem CID15231447
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name5-(benzenesulfonylmethyl)-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(CS(=O)(=O)c2ccccc2)=CC1=O
InChIInChI=1S/C13H14O4S/c1-13(2)12(14)8-10(17-13)9-18(15,16)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyKBCVUAMOPMOSCN-UHFFFAOYSA-N
XLogP1.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)ethenyl]furan-3-one
CID 15086711
1-(1,1-Dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)ethanone
CID 10934465
5-[(4-Fluorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one
CID 15231451
4-[(4-Fluorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one
CID 15231454
1-(1,1-Dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)propan-1-one
CID 11000511
4-(Benzenesulfonylmethyl)-2,2-dimethylfuran-3-one
CID 9816786
5-[2-(Benzenesulfonyl)propan-2-yl]-2,2-dimethylfuran-3-one
CID 9817604
5-[1-(Benzenesulfonyl)cyclopentyl]-2,2-dimethylfuran-3-one
CID 15231448
5-[(4-Chlorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one
CID 15231450
5-[(4-Tert-butylphenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one
CID 15231453
1-(Benzenesulfonyl)-1-methoxypropan-2-one
CID 15556720
5-[[1-(Benzenesulfonyl)cyclopentyl]methyl]-2,2-dimethylfuran-3-one
CID 20093628

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonylmethyl)-2,2-dimethylfuran-3-one?
The IUPAC name of 5-(benzenesulfonylmethyl)-2,2-dimethylfuran-3-one (CID 15231447) is 5-(benzenesulfonylmethyl)-2,2-dimethylfuran-3-one.
What is the SMILES notation for 5-(benzenesulfonylmethyl)-2,2-dimethylfuran-3-one?
The canonical SMILES for 5-(benzenesulfonylmethyl)-2,2-dimethylfuran-3-one is CC1(C)OC(CS(=O)(=O)c2ccccc2)=CC1=O.
What is the InChIKey of 5-(benzenesulfonylmethyl)-2,2-dimethylfuran-3-one?
The InChIKey is KBCVUAMOPMOSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-13(2)12(14)8-10(17-13)9-18(15,16)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3.
What are the key properties of 5-(benzenesulfonylmethyl)-2,2-dimethylfuran-3-one?
5-(benzenesulfonylmethyl)-2,2-dimethylfuran-3-one has a molecular weight of 266.32 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonylmethyl)-2,2-dimethylfuran-3-one is sourced from PubChem (CID 15231447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).