1,4,7,10-tetrakis(4-methylbenzenesulfonyl)-1,4,7,10-tetraazacyclododecane

• ChemBase ID: 145299
• Molecular Formular: C36H44N4O8S4
• Molecular Mass: 789.01656
• Monoisotopic Mass: 788.20419839
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCN(CCN(CCN(CC1)S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCN(CCN(CCN(CC1)S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C36H44N4O8S4/c1-29-5-13-33(14-6-29)49(41,42)37-21-23-38(50(43,44)34-15-7-30(2)8-16-34)25-27-40(52(47,48)36-19-11-32(4)12-20-36)28-26-39(24-22-37)51(45,46)35-17-9-31(3)10-18-35/h5-20H,21-28H2,1-4H3
• InChIKey: SKTWVKMQYXXWNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,7,10-tetrakis(4-methylbenzenesulfonyl)-1,4,7,10-tetraazacyclododecane
• IUPAC Traditional name: 1,4,7,10-tetrakis(4-methylbenzenesulfonyl)-1,4,7,10-tetraazacyclododecane
• Synonyms: 1,4,7,10-Tetratosyl-1,4,7,10-tetraazacyclododecane; 1,4,7,10-四甲苯磺酰-1,4,7,10-四氮杂环十二烷

Database IDs

• CAS Number: 52667-88-6
• EC Number: 414-030-0
• MDL Number: MFCD00068689
• Beilstein Number: 603592
• PubChem SID: 24866506; 162239506
• PubChem CID: 2802555

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 5.4741006
• LogD (pH = 7.4): 5.4741006
• Log P: 5.4741006
• Molar Refractivity: 204.326 cm^3
• Polarizability: 81.32238 Å^3
• Polar Surface Area: 149.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 275-279 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 43-50/53
• Safety Statements: 24-37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: technical grade
• Empirical Formula (Hill Notation): C36H44N4O8S4

DETAILS

Sigma Aldrich - 423556

Packaging
10 g in glass bottle