3-(1,1-dioxothiolan-3-yl)sulfonyl-4,5-dimethylbenzoic acid

C13H16O6S2 — CID 61058790

IUPAC3-(1,1-dioxothiolan-3-yl)sulfonyl-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C13H16O6S2/c1-8-5-10(13(14)15)6-12(9(8)2)21(18,19)11-3-4-20(16,17)7-11/h5-6,11H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyAXHCJFWGZDGSEI-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.96
Rot. Bonds3

About 3-(1,1-dioxothiolan-3-yl)sulfonyl-4,5-dimethylbenzoic acid

3-(1,1-dioxothiolan-3-yl)sulfonyl-4,5-dimethylbenzoic acid (PubChem CID 61058790) has the molecular formula C13H16O6S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)sulfonyl-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)sulfonyl-4,5-dimethylbenzoic acid
PubChem CID61058790
Molecular FormulaC13H16O6S2
Molecular Weight332.40 g/mol
Exact Mass332.04
IUPAC Name3-(1,1-dioxothiolan-3-yl)sulfonyl-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C13H16O6S2/c1-8-5-10(13(14)15)6-12(9(8)2)21(18,19)11-3-4-20(16,17)7-11/h5-6,11H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyAXHCJFWGZDGSEI-UHFFFAOYSA-N
XLogP0.96
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethyl-5-(oxan-4-ylsulfonyl)benzoic acid
CID 63934821
2,5-dichloro-3-(1,1-dioxothiolan-3-yl)sulfonylbenzoic acid
CID 61057559
3-cycloheptylsulfonyl-5-fluoro-4-methylbenzoic acid
CID 82927680
2-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoic acid
CID 81227757
5-(1,1-dioxothiolan-3-yl)sulfonyl-2-methoxybenzoic acid
CID 61058662
3-cyclopentylsulfonyl-4-methylbenzoic acid
CID 43140797
3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoic acid
CID 107215964
3-(cyclohexylsulfamoyl)-4,5-dimethylbenzoic acid
CID 43080100
3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4,5-dimethylbenzoic acid
CID 61068457
3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43243323
2-(1,1-dioxothiolan-3-yl)sulfonylaniline
CID 61367424
[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylphenyl]-pyrrolidin-1-ylmethanone
CID 42362468

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)sulfonyl-4,5-dimethylbenzoic acid?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)sulfonyl-4,5-dimethylbenzoic acid (CID 61058790) is 3-(1,1-dioxothiolan-3-yl)sulfonyl-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)sulfonyl-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)sulfonyl-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)C2CCS(=O)(=O)C2)c1C.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)sulfonyl-4,5-dimethylbenzoic acid?
The InChIKey is AXHCJFWGZDGSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6S2/c1-8-5-10(13(14)15)6-12(9(8)2)21(18,19)11-3-4-20(16,17)7-11/h5-6,11H,3-4,7H2,1-2H3,(H,14,15).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)sulfonyl-4,5-dimethylbenzoic acid?
3-(1,1-dioxothiolan-3-yl)sulfonyl-4,5-dimethylbenzoic acid has a molecular weight of 332.40 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)sulfonyl-4,5-dimethylbenzoic acid is sourced from PubChem (CID 61058790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).