2-(benzenesulfonamidodisulfanyl)benzoic acid

C13H11NO4S3 — CID 88800246

IUPAC2-(benzenesulfonamidodisulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1SSNS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H11NO4S3/c15-13(16)11-8-4-5-9-12(11)19-20-14-21(17,18)10-6-2-1-3-7-10/h1-9,14H,(H,15,16)
InChIKeyHWYYWXWPKFUFOP-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.02
Rot. Bonds6

About 2-(benzenesulfonamidodisulfanyl)benzoic acid

2-(benzenesulfonamidodisulfanyl)benzoic acid (PubChem CID 88800246) has the molecular formula C13H11NO4S3 and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-(benzenesulfonamidodisulfanyl)benzoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamidodisulfanyl)benzoic acid
PubChem CID88800246
Molecular FormulaC13H11NO4S3
Molecular Weight341.44 g/mol
Exact Mass340.99
IUPAC Name2-(benzenesulfonamidodisulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1SSNS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H11NO4S3/c15-13(16)11-8-4-5-9-12(11)19-20-14-21(17,18)10-6-2-1-3-7-10/h1-9,14H,(H,15,16)
InChIKeyHWYYWXWPKFUFOP-UHFFFAOYSA-N
XLogP3.02
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylphenyl)sulfonylamino]sulfanylbenzoic acid
CID 170908732
2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane
CID 175488218
benzenesulfonic acid;phthalic acid
CID 175224750
CID 66717184
CID 66717184
2-(trichloromethylsulfanyl)benzoic acid
CID 141187779
2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid
CID 58554631
2-(2-carboxyphenyl)sulfonylsulfanylbenzoic acid
CID 11121295
2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid
CID 23514240
2-[6-[(2-carboxyphenyl)disulfanyl]hexyldisulfanyl]benzoic acid;methane
CID 160722778
dilithium;hydride;phthalic acid
CID 173011412
2-[2-(benzenesulfonamido)ethylcarbamoyl]benzoic acid
CID 113083408
2-[(E)-(benzenesulfonylhydrazinylidene)methyl]benzoic acid
CID 6908575

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamidodisulfanyl)benzoic acid?
The IUPAC name of 2-(benzenesulfonamidodisulfanyl)benzoic acid (CID 88800246) is 2-(benzenesulfonamidodisulfanyl)benzoic acid.
What is the SMILES notation for 2-(benzenesulfonamidodisulfanyl)benzoic acid?
The canonical SMILES for 2-(benzenesulfonamidodisulfanyl)benzoic acid is O=C(O)c1ccccc1SSNS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonamidodisulfanyl)benzoic acid?
The InChIKey is HWYYWXWPKFUFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S3/c15-13(16)11-8-4-5-9-12(11)19-20-14-21(17,18)10-6-2-1-3-7-10/h1-9,14H,(H,15,16).
What are the key properties of 2-(benzenesulfonamidodisulfanyl)benzoic acid?
2-(benzenesulfonamidodisulfanyl)benzoic acid has a molecular weight of 341.44 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamidodisulfanyl)benzoic acid is sourced from PubChem (CID 88800246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).