2-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]benzoic acid

C12H15NO6S2 — CID 43172795

IUPAC2-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]benzoic acid
SMILESCN(c1ccccc1C(=O)O)S(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO6S2/c1-13(11-5-3-2-4-10(11)12(14)15)21(18,19)9-6-7-20(16,17)8-9/h2-5,9H,6-8H2,1H3,(H,14,15)
InChIKeyKJKUSCNSJSJVKY-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.34
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]benzoic acid

2-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]benzoic acid (PubChem CID 43172795) has the molecular formula C12H15NO6S2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]benzoic acid
PubChem CID43172795
Molecular FormulaC12H15NO6S2
Molecular Weight333.39 g/mol
Exact Mass333.03
IUPAC Name2-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]benzoic acid
SMILESCN(c1ccccc1C(=O)O)S(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO6S2/c1-13(11-5-3-2-4-10(11)12(14)15)21(18,19)9-6-7-20(16,17)8-9/h2-5,9H,6-8H2,1H3,(H,14,15)
InChIKeyKJKUSCNSJSJVKY-UHFFFAOYSA-N
XLogP0.34
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1,1-dioxo-N-phenylthiolane-3-sulfonamide
CID 16957631
2-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]benzoic acid
CID 61181828
N-benzyl-N-ethyl-1,1-dioxothiolane-3-sulfonamide
CID 18593878
methyl 2-[cyclohexylsulfonyl(methyl)amino]benzoate
CID 61060789
2-[(1,1-dioxothian-4-yl)sulfonylamino]benzoic acid
CID 62084938
5-(1,1-dioxothiolan-3-yl)sulfonyl-2-methoxybenzoic acid
CID 61058662
2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperazine-1-carbonyl]phenyl]sulfanyl-N,N-dimethylacetamide
CID 51960582
(2-chlorophenyl)-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methanone
CID 55813839
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid
CID 107119372
4-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]oxolane-3-carboxylic acid
CID 66235755
2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid
CID 20993517
N-(2-aminoethyl)-N-benzyl-1,1-dioxothiolane-3-sulfonamide
CID 106511503

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]benzoic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]benzoic acid (CID 43172795) is 2-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]benzoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]benzoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]benzoic acid is CN(c1ccccc1C(=O)O)S(=O)(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]benzoic acid?
The InChIKey is KJKUSCNSJSJVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S2/c1-13(11-5-3-2-4-10(11)12(14)15)21(18,19)9-6-7-20(16,17)8-9/h2-5,9H,6-8H2,1H3,(H,14,15).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]benzoic acid?
2-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]benzoic acid has a molecular weight of 333.39 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]benzoic acid is sourced from PubChem (CID 43172795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).