4-[(4-chlorophenyl)sulfonylcarbamoyl]benzenesulfinate

C13H9ClNO5S2- — CID 23213583

IUPAC4-[(4-chlorophenyl)sulfonylcarbamoyl]benzenesulfinate
SMILESO=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(S(=O)[O-])cc1
InChIInChI=1S/C13H10ClNO5S2/c14-10-3-7-12(8-4-10)22(19,20)15-13(16)9-1-5-11(6-2-9)21(17)18/h1-8H,(H,15,16)(H,17,18)/p-1
InChIKeyRWJSYASYQASSQF-UHFFFAOYSA-M
MW358.80 g/mol
LogP1.70
Rot. Bonds4

About 4-[(4-chlorophenyl)sulfonylcarbamoyl]benzenesulfinate

4-[(4-chlorophenyl)sulfonylcarbamoyl]benzenesulfinate (PubChem CID 23213583) has the molecular formula C13H9ClNO5S2- and a molecular weight of 358.80 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfonylcarbamoyl]benzenesulfinate.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfonylcarbamoyl]benzenesulfinate
PubChem CID23213583
Molecular FormulaC13H9ClNO5S2-
Molecular Weight358.80 g/mol
Exact Mass357.96
IUPAC Name4-[(4-chlorophenyl)sulfonylcarbamoyl]benzenesulfinate
SMILESO=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(S(=O)[O-])cc1
InChIInChI=1S/C13H10ClNO5S2/c14-10-3-7-12(8-4-10)22(19,20)15-13(16)9-1-5-11(6-2-9)21(17)18/h1-8H,(H,15,16)(H,17,18)/p-1
InChIKeyRWJSYASYQASSQF-UHFFFAOYSA-M
XLogP1.70
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-(benzenesulfonyl)-4-chlorobenzamide
CID 2355220
N-(4-chlorophenyl)sulfonyl-4-(4-methylphenyl)benzamide
CID 56655954
sodium N-(4-chlorobenzoyl)sulfamate
CID 23702299
4-chloro-N-[(4-chlorophenyl)sulfonimidoyl]benzamide
CID 155806628
N-(4-chlorophenyl)sulfonyl-4-pyridin-3-yloxybenzamide
CID 60589032
N-(4-chlorophenyl)sulfonylacetamide
CID 139084564
4-(4-chlorophenyl)benzenesulfinate
CID 67601139
N-(4-chlorophenyl)sulfonyl-3-nitrobenzamide
CID 3445302
N-(benzenesulfonyl)-3,4-dichlorobenzamide
CID 47108670
4-(methylsulfamoyl)benzenesulfinate
CID 156531858
4-chloro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 4924513
N'-(4-chlorophenyl)sulfonyl-4-methylbenzohydrazide
CID 932051

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfonylcarbamoyl]benzenesulfinate?
The IUPAC name of 4-[(4-chlorophenyl)sulfonylcarbamoyl]benzenesulfinate (CID 23213583) is 4-[(4-chlorophenyl)sulfonylcarbamoyl]benzenesulfinate.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfonylcarbamoyl]benzenesulfinate?
The canonical SMILES for 4-[(4-chlorophenyl)sulfonylcarbamoyl]benzenesulfinate is O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(S(=O)[O-])cc1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfonylcarbamoyl]benzenesulfinate?
The InChIKey is RWJSYASYQASSQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10ClNO5S2/c14-10-3-7-12(8-4-10)22(19,20)15-13(16)9-1-5-11(6-2-9)21(17)18/h1-8H,(H,15,16)(H,17,18)/p-1.
What are the key properties of 4-[(4-chlorophenyl)sulfonylcarbamoyl]benzenesulfinate?
4-[(4-chlorophenyl)sulfonylcarbamoyl]benzenesulfinate has a molecular weight of 358.80 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfonylcarbamoyl]benzenesulfinate is sourced from PubChem (CID 23213583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).