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854812-04-7

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Basic Information
CAS No.: 854812-04-7
Name: J ACID UREA
Molecular Structure:
Molecular Structure of 854812-04-7 (J ACID UREA)
Formula: C21H16N2O9S2
Molecular Weight: 504.49
Synonyms: CARBONYL J ACID;5,5 DIHYDROXY 7,7 DISULFONIC 2,2 DINAPHTHYL UREA;SCARLET ACID;2-Naphthalenesulfonic acid, 7,7'-ureylenebis(4-hydroxy- (8ci);Einecs 205-142-9;I Acid urea;
Density: 1.798 g/cm3
PSA: 207.09000
LogP: 5.84920
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Specification

The J acid urea, with CAS registry number 854812-04-7, has the systematic name of 4-hydroxy-7-{[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoyl]amino}naphthalene-2-sulfonic acid. Besides this, it is also called 2-naphthalenesulfonic acid, 7,7'-(carbonyldiimino)bis[4-hydroxy-. And the chemical formula of this chemical is C21H16N2O9S2.

Physical properties of J acid urea: (1)ACD/LogP: -1.94; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -6.44; (4)ACD/LogD (pH 7.4): -6.47; (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: 11; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 145.51 Å2; (13)Index of Refraction: 1.822; (14)Molar Refractivity: 122.38 cm3; (15)Molar Volume: 280.5 cm3; (16)Polarizability: 48.51×10-24cm3; (17)Surface Tension: 110.3 dyne/cm; (18)Density: 1.798 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c2cc1cc(ccc1c(O)c2)NC(=O)Nc3ccc4c(c3)cc(cc4O)S(=O)(=O)O
(2)InChI: InChI=1/C21H16N2O9S2/c24-19-9-15(33(27,28)29)7-11-5-13(1-3-17(11)19)22-21(26)23-14-2-4-18-12(6-14)8-16(10-20(18)25)34(30,31)32/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32)
(3)InChIKey: PCGISRHGYLRXSR-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C21H16N2O9S2/c24-19-9-15(33(27,28)29)7-11-5-13(1-3-17(11)19)22-21(26)23-14-2-4-18-12(6-14)8-16(10-20(18)25)34(30,31)32/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32)
(5)Std. InChIKey: PCGISRHGYLRXSR-UHFFFAOYSA-N