[4-(ethanesulfonyl)phenyl]hydrazine hydrochloride

• ChemBase ID: 92075
• Molecular Formular: C8H13ClN2O2S
• Molecular Mass: 236.71902
• Monoisotopic Mass: 236.03862635
• SMILES: N(c1ccc(cc1)S(=O)(=O)CC)N.Cl
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1)NN.Cl
• InChI: InChI=1S/C8H12N2O2S.ClH/c1-2-13(11,12)8-5-3-7(10-9)4-6-8;/h3-6,10H,2,9H2,1H3;1H
• InChIKey: LRKKXMQLFZXKGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(ethanesulfonyl)phenyl]hydrazine hydrochloride
• IUPAC Traditional name: [4-(ethanesulfonyl)phenyl]hydrazine hydrochloride
• Synonyms: 4-(Ethylsulphonyl)phenylhydrazine hydrochloride

Database IDs

• MDL Number: MFCD08692384
• PubChem SID: 162078773
• PubChem CID: 44119749

CALCULATED PROPERTIES

• Acid pKa: 18.374565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6491945
• LogD (pH = 7.4): 0.71330506
• Log P: 0.7141941
• Molar Refractivity: 54.4339 cm^3
• Polarizability: 20.722303 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant