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Basic Information
CAS No.: 352000-01-2
Name: N-[4-(AMINOSULFONYL)-2,1,3-BENZOXADIAZOL-7-YL]-2-AMINOETHYL METHANETHIOSULFONATE
Molecular Structure:
Molecular Structure of 352000-01-2 (N-[4-(AMINOSULFONYL)-2,1,3-BENZOXADIAZOL-7-YL]-2-AMINOETHYL METHANETHIOSULFONATE)
Formula: C9H12N4O5S3
Molecular Weight: 352.41
Synonyms: S-{2-[(7-Sulfamoyl-2,1,3-benzoxadiazol-4-yl)amino]ethyl} methanesulfonothioate;N-[4-(Aminosulfonyl)-2,1,3-benzoxadiazol-7-yl]-2-aminoethyl methanethiosulfonate;
Density: 1.684 g/cm3
Melting Point: 152-153 °C
Boiling Point: 693.3 °C at 760 mmHg
Flash Point: 373.1 °C
Appearance: Orange Solid
PSA: 187.31000
LogP: 2.90980
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Specification

The Methanesulfonothioic acid, S-[2-[[7-(aminosulfonyl)-2,1,3-benzoxadiazol-4-yl]amino]ethyl] ester, with the CAS registry number 352000-01-2, is also known as N-[4-(Aminosulfonyl)-2,1,3-benzoxadiazol-7-yl]-2-aminoethyl methanethiosulfonate. It belongs to the product categories of Fluorescent Labels and Indicators; Fluorescent Labels & Indicators; MTS & Sulfhydryl Active Reagents. This chemical's molecular formula is C9H12N4O5S3 and molecular weight is 352.41. What's more, its systematic name is S-{2-[(7-sulfamoyl-2,1,3-benzoxadiazol-4-yl)amino]ethyl} methanesulfonothioate. 

Physical properties of Methanesulfonothioic acid, S-[2-[[7-(aminosulfonyl)-2,1,3-benzoxadiazol-4-yl]amino]ethyl] ester are: (1)ACD/LogP: -0.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.41; (4)ACD/LogD (pH 7.4): -0.41; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.33; (8)ACD/KOC (pH 7.4): 14.04; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 155.74 Å2; (13)Index of Refraction: 1.681; (14)Molar Refractivity: 79.2 cm3; (15)Molar Volume: 209.2 cm3; (16)Polarizability: 31.39×10-24cm3; (17)Surface Tension: 89.2 dyne/cm; (18)Density: 1.684 g/cm3; (19)Flash Point: 373.1 °C; (20)Enthalpy of Vaporization: 101.57 kJ/mol; (21)Boiling Point: 693.3 °C at 760 mmHg; (22)Vapour Pressure: 4.54E-19 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(SCCNc1ccc(c2nonc12)S(=O)(=O)N)C
(2)InChI: InChI=1S/C9H12N4O5S3/c1-20(14,15)19-5-4-11-6-2-3-7(21(10,16)17)9-8(6)12-18-13-9/h2-3,11H,4-5H2,1H3,(H2,10,16,17)
(3)InChIKey: KWTVZGWKNPGWAC-UHFFFAOYSA-N