2-[2-(dimethylamino)ethanesulfonyl]benzoic acid hydrochloride

• ChemBase ID: 245314
• Molecular Formular: C11H16ClNO4S
• Molecular Mass: 293.76704
• Monoisotopic Mass: 293.04885668
• SMILES: S(=O)(=O)(c1c(C(=O)O)cccc1)CCN(C)C.Cl
• Canonical SMILES: CN(CCS(=O)(=O)c1ccccc1C(=O)O)C.Cl
• InChI: InChI=1S/C11H15NO4S.ClH/c1-12(2)7-8-17(15,16)10-6-4-3-5-9(10)11(13)14;/h3-6H,7-8H2,1-2H3,(H,13,14);1H
• InChIKey: ASFQSGNAUXVIEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)ethanesulfonyl]benzoic acid hydrochloride
• IUPAC Traditional name: 2-[2-(dimethylamino)ethanesulfonyl]benzoic acid hydrochloride
• Synonyms: 2-[2-(dimethylamino)ethanesulfonyl]benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD23144035
• PubChem SID: 164301224
• PubChem CID: 71757682

CALCULATED PROPERTIES

• Acid pKa: 2.2097676
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1225426
• LogD (pH = 7.4): -2.7454693
• Log P: -2.0726016
• Molar Refractivity: 64.8403 cm^3
• Polarizability: 25.732473 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -1.133

Product Information

• Purity: 95%