2-methyl-5-(prop-2-ene-1-sulfonyl)aniline hydrochloride

• ChemBase ID: 250642
• Molecular Formular: C10H14ClNO2S
• Molecular Mass: 247.74166
• Monoisotopic Mass: 247.04337737
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)N)CC=C.Cl
• Canonical SMILES: C=CCS(=O)(=O)c1ccc(c(c1)N)C.Cl
• InChI: InChI=1S/C10H13NO2S.ClH/c1-3-6-14(12,13)9-5-4-8(2)10(11)7-9;/h3-5,7H,1,6,11H2,2H3;1H
• InChIKey: WOJYPQYSUHPFCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(prop-2-ene-1-sulfonyl)aniline hydrochloride
• IUPAC Traditional name: 2-methyl-5-(prop-2-ene-1-sulfonyl)aniline hydrochloride
• Synonyms: 5-(allylsulfonyl)-2-methylaniline hydrochloride

Database IDs

• MDL Number: MFCD07681939
• PubChem SID: 164306552
• PubChem CID: 16333315

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.381169
• LogD (pH = 7.4): 1.3814847
• Log P: 1.3814888
• Molar Refractivity: 58.8829 cm^3
• Polarizability: 22.651707 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.197

Product Information

• Purity: 95%
• Salt Data: HCl