3-(2-sulfamoylphenyl)propane-1-sulfonic acid

C9H13NO5S2 — CID 173385405

IUPAC3-(2-sulfamoylphenyl)propane-1-sulfonic acid
SMILESNS(=O)(=O)c1ccccc1CCCS(=O)(=O)O
InChIInChI=1S/C9H13NO5S2/c10-17(14,15)9-6-2-1-4-8(9)5-3-7-16(11,12)13/h1-2,4,6H,3,5,7H2,(H2,10,14,15)(H,11,12,13)
InChIKeyRGZUSKXVQFRFER-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.15
Rot. Bonds5

About 3-(2-sulfamoylphenyl)propane-1-sulfonic acid

3-(2-sulfamoylphenyl)propane-1-sulfonic acid (PubChem CID 173385405) has the molecular formula C9H13NO5S2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(2-sulfamoylphenyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-sulfamoylphenyl)propane-1-sulfonic acid
PubChem CID173385405
Molecular FormulaC9H13NO5S2
Molecular Weight279.34 g/mol
Exact Mass279.02
IUPAC Name3-(2-sulfamoylphenyl)propane-1-sulfonic acid
SMILESNS(=O)(=O)c1ccccc1CCCS(=O)(=O)O
InChIInChI=1S/C9H13NO5S2/c10-17(14,15)9-6-2-1-4-8(9)5-3-7-16(11,12)13/h1-2,4,6H,3,5,7H2,(H2,10,14,15)(H,11,12,13)
InChIKeyRGZUSKXVQFRFER-UHFFFAOYSA-N
XLogP0.15
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-(2-sulfamoylphenyl)propane-1-sulfonic acid 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-(12-sulfododecyl)benzenesulfonic acid
CID 170699177
2-nonylbenzenesulfonamide
CID 70447042
2-pent-4-enylbenzenesulfonamide
CID 153312111
2-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 69371931
2-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 142811447
2-[(9Z,12Z)-octadeca-9,12-dienyl]benzenesulfonamide
CID 175087049
CID 173096010
CID 173096010
2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride
CID 174558706
2-benzylbenzenesulfonamide;methane
CID 175312349
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
potassium;2-butylbenzenesulfonic acid;hydride
CID 173092606
2-docosylbenzenesulfonic acid
CID 14818387

Frequently Asked Questions

What is the IUPAC name of 3-(2-sulfamoylphenyl)propane-1-sulfonic acid?
The IUPAC name of 3-(2-sulfamoylphenyl)propane-1-sulfonic acid (CID 173385405) is 3-(2-sulfamoylphenyl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-sulfamoylphenyl)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-sulfamoylphenyl)propane-1-sulfonic acid is NS(=O)(=O)c1ccccc1CCCS(=O)(=O)O.
What is the InChIKey of 3-(2-sulfamoylphenyl)propane-1-sulfonic acid?
The InChIKey is RGZUSKXVQFRFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S2/c10-17(14,15)9-6-2-1-4-8(9)5-3-7-16(11,12)13/h1-2,4,6H,3,5,7H2,(H2,10,14,15)(H,11,12,13).
What are the key properties of 3-(2-sulfamoylphenyl)propane-1-sulfonic acid?
3-(2-sulfamoylphenyl)propane-1-sulfonic acid has a molecular weight of 279.34 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfamoylphenyl)propane-1-sulfonic acid is sourced from PubChem (CID 173385405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).