sodium [({[2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)sulfanyl]sulfonate

• ChemBase ID: 183100
• Molecular Formular: C12H13N2NaO4S2
• Molecular Mass: 336.36239
• Monoisotopic Mass: 336.02144319
• SMILES: S(=O)(=O)(SCC(=O)NCCc1c[nH]c2c1cccc2)[O-].[Na+]
• Canonical SMILES: O=C(CSS(=O)(=O)[O-])NCCc1c[nH]c2c1cccc2.[Na+]
• InChI: InChI=1S/C12H14N2O4S2.Na/c15-12(8-19-20(16,17)18)13-6-5-9-7-14-11-4-2-1-3-10(9)11;/h1-4,7,14H,5-6,8H2,(H,13,15)(H,16,17,18);/q;+1/p-1
• InChIKey: QXSOQOMADCQNPU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [({[2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)sulfanyl]sulfonate
• IUPAC Traditional name: sodium ({[2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)sulfanylsulfonate

Database IDs

• PubChem SID: 164239010
• PubChem CID: 23681904

CALCULATED PROPERTIES

• Acid pKa: -1.2655166
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3900638
• LogD (pH = 7.4): -1.3900812
• Log P: 0.9863174
• Molar Refractivity: 76.8323 cm^3
• Polarizability: 31.732052 Å^3
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Derivatives & analogs of Natural Compounds