S-(5-bromo-2-methoxyphenyl)-2-hydroxyethane-1-sulfonamido

• ChemBase ID: 92673
• Molecular Formular: C9H12BrNO4S
• Molecular Mass: 310.16488
• Monoisotopic Mass: 308.96704087
• SMILES: O(c1c(cc(cc1)Br)S(=O)(=O)NCCO)C
• Canonical SMILES: OCCNS(=O)(=O)c1cc(Br)ccc1OC
• InChI: InChI=1S/C9H12BrNO4S/c1-15-8-3-2-7(10)6-9(8)16(13,14)11-4-5-12/h2-3,6,11-12H,4-5H2,1H3
• InChIKey: ANOUOAFJUPSZKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-(5-bromo-2-methoxyphenyl)-2-hydroxyethane-1-sulfonamido
• IUPAC Traditional name: S-(5-bromo-2-methoxyphenyl)-2-hydroxyethanesulfonamido
• Synonyms: 5-Bromo-N-(2-hydroxyethyl)-2-methoxybenzenesulphonamide 98%

Database IDs

• CAS Number: 871269-14-6
• MDL Number: MFCD08056375
• PubChem SID: 162079371
• PubChem CID: 24283178

CALCULATED PROPERTIES

• Acid pKa: 8.969595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.72380155
• LogD (pH = 7.4): 0.71371895
• Log P: 0.723932
• Molar Refractivity: 63.4909 cm^3
• Polarizability: 25.463505 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-112°C

Safety Information

• Storage Warning: Irritant/Keep Cold