3-[(1,1-dioxothiolan-3-yl)sulfonylamino]thiophene-2-carboxylic acid

C9H11NO6S3 — CID 43443066

IUPAC3-[(1,1-dioxothiolan-3-yl)sulfonylamino]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1NS(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H11NO6S3/c11-9(12)8-7(1-3-17-8)10-19(15,16)6-2-4-18(13,14)5-6/h1,3,6,10H,2,4-5H2,(H,11,12)
InChIKeyNQJISXUSCBOLEB-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.38
Rot. Bonds4

About 3-[(1,1-dioxothiolan-3-yl)sulfonylamino]thiophene-2-carboxylic acid

3-[(1,1-dioxothiolan-3-yl)sulfonylamino]thiophene-2-carboxylic acid (PubChem CID 43443066) has the molecular formula C9H11NO6S3 and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)sulfonylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)sulfonylamino]thiophene-2-carboxylic acid
PubChem CID43443066
Molecular FormulaC9H11NO6S3
Molecular Weight325.39 g/mol
Exact Mass324.97
IUPAC Name3-[(1,1-dioxothiolan-3-yl)sulfonylamino]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1NS(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H11NO6S3/c11-9(12)8-7(1-3-17-8)10-19(15,16)6-2-4-18(13,14)5-6/h1,3,6,10H,2,4-5H2,(H,11,12)
InChIKeyNQJISXUSCBOLEB-UHFFFAOYSA-N
XLogP0.38
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-(2-methylphenyl)-1,1-dioxothiolane-3-sulfonamide
CID 40548256
4-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-hydroxybenzoic acid
CID 43361376
N-(4-hydroxyphenyl)-1,1-dioxothiolane-3-sulfonamide
CID 43827654
N-(2,6-difluoro-3-pyridinyl)-1,1-dioxothiolane-3-sulfonamide
CID 103098191
2-[(1,1-dioxothian-4-yl)sulfonylamino]benzoic acid
CID 62084938
N-[3-[(1,1-dioxothiolan-3-yl)sulfonylamino]phenyl]-1,1-dioxothiolane-3-sulfonamide
CID 43827652
N-(3-hydroxyphenyl)-1,1-dioxothiolane-3-sulfonamide
CID 3738067
methyl 3-(oxan-4-ylsulfonylamino)thiophene-2-carboxylate
CID 62047916
5-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methylthiophene-2-carboxylic acid
CID 62084936
3-[(1,1-dioxothiolan-3-yl)-ethylsulfamoyl]thiophene-2-carboxylic acid
CID 43242228
4-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82877605
1,1-dioxo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiolane-3-sulfonamide
CID 80547650

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)sulfonylamino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)sulfonylamino]thiophene-2-carboxylic acid (CID 43443066) is 3-[(1,1-dioxothiolan-3-yl)sulfonylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)sulfonylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)sulfonylamino]thiophene-2-carboxylic acid is O=C(O)c1sccc1NS(=O)(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)sulfonylamino]thiophene-2-carboxylic acid?
The InChIKey is NQJISXUSCBOLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO6S3/c11-9(12)8-7(1-3-17-8)10-19(15,16)6-2-4-18(13,14)5-6/h1,3,6,10H,2,4-5H2,(H,11,12).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)sulfonylamino]thiophene-2-carboxylic acid?
3-[(1,1-dioxothiolan-3-yl)sulfonylamino]thiophene-2-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)sulfonylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43443066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).