5-chloro-2-methylbenzene-1-diazonium 5-sulfonaphthalene-1-sulfonate

• ChemBase ID: 155271
• Molecular Formular: C17H13ClN2O6S2
• Molecular Mass: 440.87792
• Monoisotopic Mass: 439.99035583
• SMILES: Cc1ccc(cc1[N+]#N)Cl.c1cc2c(cccc2S(=O)(=O)[O-])c(c1)S(=O)(=O)O
• Canonical SMILES: [O-]S(=O)(=O)c1cccc2c1cccc2S(=O)(=O)O.N#[N+]c1cc(Cl)ccc1C
• InChI: InChI=1S/C10H8O6S2.C7H6ClN2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;1-5-2-3-6(8)4-7(5)10-9/h1-6H,(H,11,12,13)(H,14,15,16);2-4H,1H3/q;+1/p-1
• InChIKey: SGEIBXBCRKDSPV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methylbenzene-1-diazonium 5-sulfonaphthalene-1-sulfonate
• IUPAC Traditional name: 5-chloro-2-methylbenzenediazonium 5-sulfonaphthalene-1-sulfonate
• Synonyms: 5-Chloro-2-methylbenzenediazonium 1,5-naphthalenedisulfonate; Fast Red KB Salt

Database IDs

• CAS Number: 6259-42-3
• EC Number: 228-403-9
• MDL Number: MFCD00136009
• PubChem SID: 162249409
• PubChem CID: 21424293

CALCULATED PROPERTIES

• Acid pKa: -2.7168899
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4282577
• LogD (pH = 7.4): -3.4282615
• Log P: 1.324536
• Molar Refractivity: 62.6315 cm^3
• Polarizability: 26.987928 Å^3
• Polar Surface Area: 111.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C17H13ClN2O6S2