5,11-diamino-4,10-dimethyl-8λ6-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8-dione; 5,11-diamino-4,12-dimethyl-8λ6-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8-dione

• ChemBase ID: 137082
• Molecular Formular: C28H28N4O4S2
• Molecular Mass: 548.67632
• Monoisotopic Mass: 548.1551974
• SMILES: Cc1cc2c(cc1N)S(=O)(=O)c1c2ccc(c1C)N.Cc1cc2c(cc1N)S(=O)(=O)c1c2cc(c(c1)N)C
• Canonical SMILES: Nc1cc2c(cc1C)c1c(S2(=O)=O)c(C)c(cc1)N.Nc1cc2c(cc1C)c1c(S2(=O)=O)cc(c(c1)C)N
• InChI: InChI=1S/2C14H14N2O2S/c1-7-3-9-10-4-8(2)12(16)6-14(10)19(17,18)13(9)5-11(7)15;1-7-5-10-9-3-4-11(15)8(2)14(9)19(17,18)13(10)6-12(7)16/h2*3-6H,15-16H2,1-2H3
• InChIKey: KFXDFBJDXFWCLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,11-diamino-4,10-dimethyl-8λ^6-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8-dione; 5,11-diamino-4,12-dimethyl-8λ^6-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8-dione
• IUPAC Traditional name: 5,11-diamino-4,10-dimethyl-8λ^6-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8-dione; 5,11-diamino-4,12-dimethyl-8λ^6-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8-dione
• Synonyms: 3,7-Diamino-2(4),8-dimethyldibenzothiophene 5,5-dioxide; o-Tolidine sulfone; 3,7-二氨基-2(4),8-二甲基二苯并噻吩 5,5-二氧化物; 邻联甲苯胺砜

Database IDs

• CAS Number: 55011-44-4
• PubChem SID: 162231347; 24871245
• PubChem CID: 16213191

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9704807
• LogD (pH = 7.4): 1.9710437
• Log P: 1.9710509
• Molar Refractivity: 78.1516 cm^3
• Polarizability: 30.827988 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >350 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 45-22.1-51/53
• Safety Statements: 53.1-45-61
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C14H14N2O2S