(2-aminoethyl)amino 4-methylbenzene-1-sulfonate

• ChemBase ID: 85837
• Molecular Formular: C9H14N2O3S
• Molecular Mass: 230.28406
• Monoisotopic Mass: 230.07251332
• SMILES: S(=O)(=O)(c1ccc(cc1)C)ONCCN
• Canonical SMILES: NCCNOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C9H14N2O3S/c1-8-2-4-9(5-3-8)15(12,13)14-11-7-6-10/h2-5,11H,6-7,10H2,1H3
• InChIKey: RWUMUZOGZPNCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethyl)amino 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (2-aminoethyl)amino 4-methylbenzenesulfonate
• Synonyms: N~1~-{[(4-methylphenyl)sulphonyl]oxy}ethane-1,2-diamine; N~1~-{[(4-methylphenyl)sulfonyl]oxy}ethane-1,2-diamine

Database IDs

• CAS Number: 175205-36-4
• MDL Number: MFCD00276588
• PubChem SID: 162072953
• PubChem CID: 2796248

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.926564
• Log P: 0.9520751
• Molar Refractivity: 68.0687 cm^3
• Polarizability: 23.671528 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.01318

PROPERTIES

Product Information

• Purity: 95%