(2-methylphenyl) 4-sulfamoylbenzenesulfonate

C13H13NO5S2 — CID 26526951

IUPAC(2-methylphenyl) 4-sulfamoylbenzenesulfonate
SMILESCc1ccccc1OS(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H13NO5S2/c1-10-4-2-3-5-13(10)19-21(17,18)12-8-6-11(7-9-12)20(14,15)16/h2-9H,1H3,(H2,14,15,16)
InChIKeyOKRWTTBQUSDFPG-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.41
Rot. Bonds4

About (2-methylphenyl) 4-sulfamoylbenzenesulfonate

(2-methylphenyl) 4-sulfamoylbenzenesulfonate (PubChem CID 26526951) has the molecular formula C13H13NO5S2 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2-methylphenyl) 4-sulfamoylbenzenesulfonate.

Molecular Properties

Compound Name(2-methylphenyl) 4-sulfamoylbenzenesulfonate
PubChem CID26526951
Molecular FormulaC13H13NO5S2
Molecular Weight327.38 g/mol
Exact Mass327.02
IUPAC Name(2-methylphenyl) 4-sulfamoylbenzenesulfonate
SMILESCc1ccccc1OS(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H13NO5S2/c1-10-4-2-3-5-13(10)19-21(17,18)12-8-6-11(7-9-12)20(14,15)16/h2-9H,1H3,(H2,14,15,16)
InChIKeyOKRWTTBQUSDFPG-UHFFFAOYSA-N
XLogP1.41
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2-methylphenyl) 4-sulfamoylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methylphenyl) 4-methylsulfonylbenzenesulfonate
CID 39977497
(2-methylphenyl) 4-acetamidobenzenesulfonate
CID 26946393
[2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate
CID 22572312
(2-methylphenyl) 2,5-diaminobenzenesulfonate
CID 148945769
(2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35290322
trimethyl-(2-methylphenoxy)sulfonylazanium
CID 123893874
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
4-[(2-methylphenyl)methyl]benzenesulfonamide
CID 139623698
(2-carbamoylphenyl) 4-bromo-3-methylbenzenesulfonate
CID 40604633
(2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate
CID 31066432
4-[(2-methylphenyl)methoxy]benzenesulfonamide
CID 43164522
(2-ethylsulfonylphenyl) 2-methylbenzenesulfonate
CID 91228094

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 4-sulfamoylbenzenesulfonate?
The IUPAC name of (2-methylphenyl) 4-sulfamoylbenzenesulfonate (CID 26526951) is (2-methylphenyl) 4-sulfamoylbenzenesulfonate.
What is the SMILES notation for (2-methylphenyl) 4-sulfamoylbenzenesulfonate?
The canonical SMILES for (2-methylphenyl) 4-sulfamoylbenzenesulfonate is Cc1ccccc1OS(=O)(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2-methylphenyl) 4-sulfamoylbenzenesulfonate?
The InChIKey is OKRWTTBQUSDFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S2/c1-10-4-2-3-5-13(10)19-21(17,18)12-8-6-11(7-9-12)20(14,15)16/h2-9H,1H3,(H2,14,15,16).
What are the key properties of (2-methylphenyl) 4-sulfamoylbenzenesulfonate?
(2-methylphenyl) 4-sulfamoylbenzenesulfonate has a molecular weight of 327.38 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 4-sulfamoylbenzenesulfonate is sourced from PubChem (CID 26526951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).