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1886-79-9

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Basic Information
CAS No.: 1886-79-9
Name: 3-(4-SULFAMOYL-PHENYLCARBAMOYL)-ACRYLIC ACID
Article Data: 4
Molecular Structure:
Molecular Structure of 1886-79-9 (3-(4-SULFAMOYL-PHENYLCARBAMOYL)-ACRYLIC ACID)
Formula: C10H10N2O5S
Molecular Weight: 270.266
Synonyms: (2Z)-4-Oxo-4-[(4-sulfamoylphenyl)amino]but-2-enoic acid;
Density: 1.564 g/cm3
PSA: 134.94000
LogP: 1.76740
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Specification

The 2-Butenoic acid, 4-[[4-(aminosulfonyl)phenyl]amino]-4-oxo-, (Z)- (9CI), with the CAS registry number 1886-79-9, is also known as (2Z)-4-Oxo-4-[(4-sulfamoylphenyl)amino]but-2-enoic acid. This chemical's molecular formula is C10H10N2O5S and molecular weight is 270.26. What's more, its IUPAC name is (Z)-4-Oxo-4-(4-sulfamoylanilino)but-2-enoic acid.

Physical properties about 2-Butenoic acid, 4-[[4-(aminosulfonyl)phenyl]amino]-4-oxo-, (Z)- (9CI) are: (1)ACD/LogP: 0.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.53; (4)ACD/LogD (pH 7.4): -3.57; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 92.37 Å2; (13)Index of Refraction: 1.65; (14)Molar Refractivity: 63.03 cm3; (15)Molar Volume: 172.7 cm3; (16)Polarizability: 24.99×10-24 cm3; (17)Surface Tension: 78.8 dyne/cm; (18)Density: 1.564 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(N)c1ccc(NC(=O)/C=C\C(=O)O)cc1
(2) InChI: InChI=1/C10H10N2O5S/c11-18(16,17)8-3-1-7(2-4-8)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)(H2,11,16,17)/b6-5-
(3) InChIKey: XPUWNQCCZQOGTI-WAYWQWQTBA