5-(1,1-dioxothiolan-3-yl)sulfonyl-2-methoxybenzoic acid

C12H14O7S2 — CID 61058662

IUPAC5-(1,1-dioxothiolan-3-yl)sulfonyl-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1C(=O)O
InChIInChI=1S/C12H14O7S2/c1-19-11-3-2-8(6-10(11)12(13)14)21(17,18)9-4-5-20(15,16)7-9/h2-3,6,9H,4-5,7H2,1H3,(H,13,14)
InChIKeyRXNZQEDCRIVFTO-UHFFFAOYSA-N
MW334.37 g/mol
LogP0.35
Rot. Bonds4

About 5-(1,1-dioxothiolan-3-yl)sulfonyl-2-methoxybenzoic acid

5-(1,1-dioxothiolan-3-yl)sulfonyl-2-methoxybenzoic acid (PubChem CID 61058662) has the molecular formula C12H14O7S2 and a molecular weight of 334.37 g/mol. Its IUPAC name is 5-(1,1-dioxothiolan-3-yl)sulfonyl-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-(1,1-dioxothiolan-3-yl)sulfonyl-2-methoxybenzoic acid
PubChem CID61058662
Molecular FormulaC12H14O7S2
Molecular Weight334.37 g/mol
Exact Mass334.02
IUPAC Name5-(1,1-dioxothiolan-3-yl)sulfonyl-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1C(=O)O
InChIInChI=1S/C12H14O7S2/c1-19-11-3-2-8(6-10(11)12(13)14)21(17,18)9-4-5-20(15,16)7-9/h2-3,6,9H,4-5,7H2,1H3,(H,13,14)
InChIKeyRXNZQEDCRIVFTO-UHFFFAOYSA-N
XLogP0.35
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(1,1-dioxothiolan-3-yl)sulfonyl-2-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-5-(4-methylcyclohexyl)sulfonylbenzoic acid
CID 64747948
5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyphenyl)benzamide
CID 42364516
5-(cyclopropylsulfonimidoyl)-2-methoxybenzoic acid
CID 146681803
5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyethyl)benzamide
CID 42364055
5-[(1,1-dioxothiolan-3-yl)sulfamoyl]-2-methoxybenzamide
CID 146024517
N-tert-butyl-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
CID 42364399
4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide
CID 42362945
3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide
CID 42363694
N-(4-chlorophenyl)-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
CID 42364509
2-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]benzoic acid
CID 43172795
2,5-dichloro-3-(1,1-dioxothiolan-3-yl)sulfonylbenzoic acid
CID 61057559
[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylphenyl]-pyrrolidin-1-ylmethanone
CID 42362468

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothiolan-3-yl)sulfonyl-2-methoxybenzoic acid?
The IUPAC name of 5-(1,1-dioxothiolan-3-yl)sulfonyl-2-methoxybenzoic acid (CID 61058662) is 5-(1,1-dioxothiolan-3-yl)sulfonyl-2-methoxybenzoic acid.
What is the SMILES notation for 5-(1,1-dioxothiolan-3-yl)sulfonyl-2-methoxybenzoic acid?
The canonical SMILES for 5-(1,1-dioxothiolan-3-yl)sulfonyl-2-methoxybenzoic acid is COc1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1C(=O)O.
What is the InChIKey of 5-(1,1-dioxothiolan-3-yl)sulfonyl-2-methoxybenzoic acid?
The InChIKey is RXNZQEDCRIVFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7S2/c1-19-11-3-2-8(6-10(11)12(13)14)21(17,18)9-4-5-20(15,16)7-9/h2-3,6,9H,4-5,7H2,1H3,(H,13,14).
What are the key properties of 5-(1,1-dioxothiolan-3-yl)sulfonyl-2-methoxybenzoic acid?
5-(1,1-dioxothiolan-3-yl)sulfonyl-2-methoxybenzoic acid has a molecular weight of 334.37 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothiolan-3-yl)sulfonyl-2-methoxybenzoic acid is sourced from PubChem (CID 61058662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).