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7326-77-4

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Basic Information
CAS No.: 7326-77-4
Name: 3-BENZYLSULFAMOYL-BENZOIC ACID
Article Data: 4
Molecular Structure:
Molecular Structure of 7326-77-4 (3-BENZYLSULFAMOYL-BENZOIC ACID)
Formula: C14H13NO4S
Molecular Weight: 291.328
Synonyms: Benzoicacid, m-(benzylsulfamoyl)- (7CI,8CI);3-(Benzylsulfamoyl)benzoic acid;3-(benzylsulfamoyl)benzoic acid;3-Benzylsulfamoyl-benzoic acid;benzoic acid, 3-[[(phenylmethyl)amino]sulfonyl]-;3-(benzylsulfamoyl)benzoate;
Density: 1.366 g/cm3
Boiling Point: 527.5 °C at 760 mmHg
Flash Point: 272.8 °C
PSA: 91.85000
LogP: 3.33500
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Specification

The Benzoic acid,3-[[(phenylmethyl)amino]sulfonyl]-, with the CAS registry number 7326-77-4, has the systematic name of 3-(benzylsulfamoyl)benzoic acid. It is also called 3-(benzylsulfamoyl)benzoate. And the molecular formula of the chemical is C14H13NO4S.

The characteristics of Benzoic acid,3-[[(phenylmethyl)amino]sulfonyl]- are as followings: (1)ACD/LogP: 2.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.88; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 9.33; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 72.06 Å2; (12)Index of Refraction: 1.619; (13)Molar Refractivity: 74.83 cm3; (14)Molar Volume: 213.2 cm3; (15)Polarizability: 29.66×10-24cm3; (16)Surface Tension: 56.9 dyne/cm; (17)Density: 1.366 g/cm3; (18)Flash Point: 272.8 °C; (19)Enthalpy of Vaporization: 84.43 kJ/mol; (20)Boiling Point: 527.5 °C at 760 mmHg; (21)Vapour Pressure: 5.92E-12 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1cc(ccc1)S(=O)(=O)NCc2ccccc2
(2)InChI: InChI=1/C14H13NO4S/c16-14(17)12-7-4-8-13(9-12)20(18,19)15-10-11-5-2-1-3-6-11/h1-9,15H,10H2,(H,16,17)
(3)InChIKey: IPSYRXPRMAIAKO-UHFFFAOYAU