2-(3-aminobenzenesulfonyl)ethan-1-ol hydrochloride

• ChemBase ID: 158739
• Molecular Formular: C8H12ClNO3S
• Molecular Mass: 237.70378
• Monoisotopic Mass: 237.02264193
• SMILES: c1cc(cc(c1)S(=O)(=O)CCO)N.Cl
• Canonical SMILES: OCCS(=O)(=O)c1cccc(c1)N.Cl
• InChI: InChI=1S/C8H11NO3S.ClH/c9-7-2-1-3-8(6-7)13(11,12)5-4-10;/h1-3,6,10H,4-5,9H2;1H
• InChIKey: VTZPDMOWNKSUSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminobenzenesulfonyl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-(3-aminobenzenesulfonyl)ethanol hydrochloride
• Synonyms: 2-(3-Aminophenylsulfonyl)ethanol hydrochloride

Database IDs

• CAS Number: 19076-03-0
• MDL Number: MFCD00134194
• PubChem SID: 162252875; 24862230
• PubChem CID: 6456095

CALCULATED PROPERTIES

• Acid pKa: 14.883527
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.55361
• LogD (pH = 7.4): -0.5532885
• Log P: -0.5532844
• Molar Refractivity: 50.5577 cm^3
• Polarizability: 19.949574 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: H2NC6H4SO2CH2CH2OH · HCl

DETAILS

Sigma Aldrich - 361526

Packaging
1, 5 g in glass bottle