2-[(4-methylphenyl)sulfonylamino]sulfanylbenzoic acid

C14H13NO4S2 — CID 170908732

IUPAC2-[(4-methylphenyl)sulfonylamino]sulfanylbenzoic acid
SMILESCc1ccc(S(=O)(=O)NSc2ccccc2C(=O)O)cc1
InChIInChI=1S/C14H13NO4S2/c1-10-6-8-11(9-7-10)21(18,19)15-20-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)
InChIKeyIISMJLZWEZIUGH-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.68
Rot. Bonds5

About 2-[(4-methylphenyl)sulfonylamino]sulfanylbenzoic acid

2-[(4-methylphenyl)sulfonylamino]sulfanylbenzoic acid (PubChem CID 170908732) has the molecular formula C14H13NO4S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]sulfanylbenzoic acid
PubChem CID170908732
Molecular FormulaC14H13NO4S2
Molecular Weight323.40 g/mol
Exact Mass323.03
IUPAC Name2-[(4-methylphenyl)sulfonylamino]sulfanylbenzoic acid
SMILESCc1ccc(S(=O)(=O)NSc2ccccc2C(=O)O)cc1
InChIInChI=1S/C14H13NO4S2/c1-10-6-8-11(9-7-10)21(18,19)15-20-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)
InChIKeyIISMJLZWEZIUGH-UHFFFAOYSA-N
XLogP2.68
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonamidodisulfanyl)benzoic acid
CID 88800246
4-methylbenzenesulfonic acid;phthalic acid
CID 87829306
4-methylbenzenesulfonic acid;2-methylbenzoic acid
CID 175869263
2-(4-methylphenyl)sulfonylbenzoic acid
CID 71025633
2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]benzoic acid
CID 74699055
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-2-methylsulfanylbenzamide
CID 126415790
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
phthalic acid;toluene
CID 174855044
2-[(4-methylphenyl)sulfonyloxyamino]benzoic acid
CID 15210078
2-[[5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 23378599
(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid
CID 102211028

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]sulfanylbenzoic acid?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]sulfanylbenzoic acid (CID 170908732) is 2-[(4-methylphenyl)sulfonylamino]sulfanylbenzoic acid.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]sulfanylbenzoic acid?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]sulfanylbenzoic acid is Cc1ccc(S(=O)(=O)NSc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]sulfanylbenzoic acid?
The InChIKey is IISMJLZWEZIUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S2/c1-10-6-8-11(9-7-10)21(18,19)15-20-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17).
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]sulfanylbenzoic acid?
2-[(4-methylphenyl)sulfonylamino]sulfanylbenzoic acid has a molecular weight of 323.40 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]sulfanylbenzoic acid is sourced from PubChem (CID 170908732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).