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71089-74-2

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Basic Information
CAS No.: 71089-74-2
Name: 1,4,8,11-Tetrakis[(4-methylphenyl)sulfonyl]-1,4,8,11-tetraazacyclotetradecane
Article Data: 9
Molecular Structure:
Molecular Structure of 71089-74-2 (1,4,8,11-Tetrakis[(4-methylphenyl)sulfonyl]-1,4,8,11-tetraazacyclotetradecane)
Formula: C38H48N4O8S4
Molecular Weight: 817.085
Synonyms: 1,4,8,11-tetraazacyclotetradecane, 1,4,8,11-tetrakis[(4-methylphenyl)sulfonyl]-;1,4,8,11-Tetrakis-(toluene-4-sulfonyl)-1,4,8,11tetraaza-cyclotetradecane;
Density: 1.303g/cm3
Boiling Point: 916.9 °C at 760 mmHg
Flash Point: 508.3 °C
PSA: 183.04000
LogP: 8.85220
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Specification

The 1,4,8,11-Tetrakis[(4-methylphenyl)sulfonyl]-1,4,8,11-tetraazacyclotetradecane with cas registry number of 71089-74-2, has the systematic name of 1,4,8,11-tetrakis[(4-methylphenyl)sulfonyl]-1,4,8,11-tetraazacyclotetradecane. And it is also named 1,4,8,11-tetraazacyclotetradecane, 1,4,8,11-tetrakis[(4-methylphenyl)sulfonyl]-.

Physical properties about this chemical are: (1)ACD/LogP: 8.11; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 8.11; (4)ACD/LogD (pH 7.4): 8.11; (5)ACD/BCF (pH 5.5): 862652.44; (6)ACD/BCF (pH 7.4): 862652.44; (7)ACD/KOC (pH 5.5): 617220.13; (8)ACD/KOC (pH 7.4): 617220.13; (9)#H bond acceptors: 12; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 183.04 Å2; (13)Index of Refraction: 1.6; (14)Molar Refractivity: 214.45 cm3; (15)Molar Volume: 626.7 cm3; (16)Polarizability: 85.01×10-24cm3; (17)Surface Tension: 50.8 dyne/cm; (18)Enthalpy of Vaporization: 133.4 kJ/mol; (19)Vapour Pressure: 1.42E-34 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES:O=S(=O)(c1ccc(cc1)C)N2CCCN(CCN(CCCN(CC2)S(=O)(=O)c3ccc(cc3)C)S(=O)(=O)c4ccc(cc4)C)S(=O)(=O)c5ccc(cc5)C
(2)InChI:InChI=1/C38H48N4O8S4/c1-31-7-15-35(16-8-31)51(43,44)39-23-5-24-41(53(47,48)37-19-11-33(3)12-20-37)29-30-42(54(49,50)38-21-13-34(4)14-22-38)26-6-25-40(28-27-39)52(45,46)36-17-9-32(2)10-18-36/h7-22H,5-6,23-30H2,1-4H3
(3)InChIKey:OVVMBINCTWKHOS-UHFFFAOYAF
(4)Std. InChI:InChI=1S/C38H48N4O8S4/c1-31-7-15-35(16-8-31)51(43,44)39-23-5-24-41(53(47,48)37-19-11-33(3)12-20-37)29-30-42(54(49,50)38-21-13-34(4)14-22-38)26-6-25-40(28-27-39)52(45,46)36-17-9-32(2)10-18-36/h7-22H,5-6,23-30H2,1-4H3
(5)Std. InChIKey:OVVMBINCTWKHOS-UHFFFAOYSA-N