Name: Indisulam
SKU: 165668-41-7

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Basic Information

Molecular Structure:
CAS No.:	165668-41-7
Name:	Indisulam

Formula:	C₁₄H₁₂ClN₃O₄S₂
Molecular Weight:	385.85
Synonyms:	1,4-Benzenedisulfonamide,N-(3-chloro-1H-indol-7-yl)- (9CI);E 7070;Indisulam;
Density:	1.663 g/cm³
Melting Point:	242-243 °C (decomp)(Solv: ethanol (64-17-5); water (7732-18-5))
Boiling Point:	668.9 °C at 760 mmHg
Flash Point:	358.4 °C
PSA:	138.88000
LogP:	5.20440

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Specification

The Indisulam is an organic compound with the formula C₁₄H₁₂ClN₃O₄S₂. The IUPAC name of this chemical is 4-N-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide. With the CAS registry number 165668-41-7, it is also named as 1,4-Benzenedisulfonamide, N-(3-chloro-1H-indol-7-yl)-. The product's classification code is Antineoplastic.

Physical properties about Indisulam are: (1)ACD/LogP: 2.08; (2)ACD/LogD (pH 5.5): 2.08; (3)ACD/LogD (pH 7.4): 2.01; (4)ACD/BCF (pH 5.5): 22.26; (5)ACD/BCF (pH 7.4): 19.22; (6)ACD/KOC (pH 5.5): 320.58; (7)ACD/KOC (pH 7.4): 276.83; (8)#H bond acceptors: 7; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 96.45 Å²; (12)Index of Refraction: 1.731; (13)Molar Refractivity: 92.67 cm³; (14)Molar Volume: 231.8 cm³; (15)Polarizability: 36.74×10^-24cm³; (16)Surface Tension: 81.3 dyne/cm; (17)Density: 1.663 g/cm³; (18)Flash Point: 358.4 °C; (19)Enthalpy of Vaporization: 98.31 kJ/mol; (20)Boiling Point: 668.9 °C at 760 mmHg; (21)Vapour Pressure: 9.31E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(N)c1ccc(cc1)S(=O)(=O)Nc2cccc3c2ncc3Cl
(2)InChI: InChI=1/C14H12ClN3O4S2/c15-12-8-17-14-11(12)2-1-3-13(14)18-24(21,22)10-6-4-9(5-7-10)23(16,19)20/h1-8,17-18H,(H2,16,19,20)
(3)InChIKey: SETFNECMODOHTO-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C14H12ClN3O4S2/c15-12-8-17-14-11(12)2-1-3-13(14)18-24(21,22)10-6-4-9(5-7-10)23(16,19)20/h1-8,17-18H,(H2,16,19,20)
(5)Std. InChIKey: SETFNECMODOHTO-UHFFFAOYSA-N