3-(benzenesulfonyl)-4,5,5-trimethylfuran-2-one

C13H14O4S — CID 12709521

IUPAC3-(benzenesulfonyl)-4,5,5-trimethylfuran-2-one
SMILESCC1=C(S(=O)(=O)c2ccccc2)C(=O)OC1(C)C
InChIInChI=1S/C13H14O4S/c1-9-11(12(14)17-13(9,2)3)18(15,16)10-7-5-4-6-8-10/h4-8H,1-3H3
InChIKeyKSHJQGGOJOWXBZ-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.07
Rot. Bonds2

About 3-(benzenesulfonyl)-4,5,5-trimethylfuran-2-one

3-(benzenesulfonyl)-4,5,5-trimethylfuran-2-one (PubChem CID 12709521) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4,5,5-trimethylfuran-2-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4,5,5-trimethylfuran-2-one
PubChem CID12709521
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name3-(benzenesulfonyl)-4,5,5-trimethylfuran-2-one
SMILESCC1=C(S(=O)(=O)c2ccccc2)C(=O)OC1(C)C
InChIInChI=1S/C13H14O4S/c1-9-11(12(14)17-13(9,2)3)18(15,16)10-7-5-4-6-8-10/h4-8H,1-3H3
InChIKeyKSHJQGGOJOWXBZ-UHFFFAOYSA-N
XLogP2.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,3,3-trimethylcyclopropen-1-yl)sulfonylbenzene
CID 15082335
benzenesulfonylbenzene;ethane;methanol
CID 123145310
benzene;benzenesulfonylbenzene;ethane;methoxymethane
CID 158977372
3-(benzenesulfonyl)-2,5,5-trimethyl-1-oxa-7,12-dithiaspiro[5.6]dodec-2-ene
CID 134932711
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
benzenesulfonylbenzene;formonitrile
CID 174749173
1,2-bis(benzenesulfonyl)benzene
CID 19980733
1,3,5-tris(benzenesulfonyl)benzene
CID 11027467
3,5-bis(benzenesulfonyl)-2,6-dimethyl-1H-pyridin-4-one
CID 555917
1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4,5,5-trimethylfuran-2-one?
The IUPAC name of 3-(benzenesulfonyl)-4,5,5-trimethylfuran-2-one (CID 12709521) is 3-(benzenesulfonyl)-4,5,5-trimethylfuran-2-one.
What is the SMILES notation for 3-(benzenesulfonyl)-4,5,5-trimethylfuran-2-one?
The canonical SMILES for 3-(benzenesulfonyl)-4,5,5-trimethylfuran-2-one is CC1=C(S(=O)(=O)c2ccccc2)C(=O)OC1(C)C.
What is the InChIKey of 3-(benzenesulfonyl)-4,5,5-trimethylfuran-2-one?
The InChIKey is KSHJQGGOJOWXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-9-11(12(14)17-13(9,2)3)18(15,16)10-7-5-4-6-8-10/h4-8H,1-3H3.
What are the key properties of 3-(benzenesulfonyl)-4,5,5-trimethylfuran-2-one?
3-(benzenesulfonyl)-4,5,5-trimethylfuran-2-one has a molecular weight of 266.32 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4,5,5-trimethylfuran-2-one is sourced from PubChem (CID 12709521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).