S-(4-aminophenyl)-2-hydroxyethane-1-sulfonamido

• ChemBase ID: 88472
• Molecular Formular: C8H12N2O3S
• Molecular Mass: 216.25748
• Monoisotopic Mass: 216.05686325
• SMILES: S(=O)(=O)(c1ccc(cc1)N)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C8H12N2O3S/c9-7-1-3-8(4-2-7)14(12,13)10-5-6-11/h1-4,10-11H,5-6,9H2
• InChIKey: NLESYSQTERIDQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-(4-aminophenyl)-2-hydroxyethane-1-sulfonamido
• IUPAC Traditional name: S-(4-aminophenyl)-2-hydroxyethanesulfonamido
• Synonyms: 4-[(2-Hydroxyethyl)sulphamoyl]aniline; 4-Amino-N-(2-hydroxyethyl)benzenesulphonamide

Database IDs

• CAS Number: 4862-94-6
• PubChem SID: 162075420
• PubChem CID: 456364

CALCULATED PROPERTIES

• Acid pKa: 10.930646
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7163547
• LogD (pH = 7.4): -0.7161922
• Log P: -0.7160753
• Molar Refractivity: 54.1053 cm^3
• Polarizability: 21.105957 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant