(propan-2-ylidene)amino 4-methylbenzene-1-sulfonate

• ChemBase ID: 816151
• Molecular Formular: C10H13NO3S
• Molecular Mass: 227.28012
• Monoisotopic Mass: 227.06161428
• SMILES: CC(=NOS(=O)(=O)c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)ON=C(C)C
• InChI: InChI=1S/C10H13NO3S/c1-8(2)11-14-15(12,13)10-6-4-9(3)5-7-10/h4-7H,1-3H3
• InChIKey: GYOKHDOXHGBGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-ylidene)amino 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: propan-2-ylideneamino 4-methylbenzenesulfonate
• Synonyms: N-([(4-METHYLPHENYL)SULFONYL]OXY)PROPAN-2-IMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.381638
• LogD (pH = 7.4): 2.3816388
• Log P: 2.3816388
• Molar Refractivity: 57.9592 cm^3
• Polarizability: 23.18851 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%