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CAS No.: | 117-46-4 |
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Name: | N-BENZOYL H ACID |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C17H13NO8S2 |
Molecular Weight: | 423.424 |
Synonyms: | 1-Naphthol-3,6-disulfonicacid, 8-benzamido- (6CI);2,7-Naphthalenedisulfonic acid, 4-benzamido-5-hydroxy-(7CI,8CI);1-(Benzoylamino)-8-hydroxy-3,6-naphthalenedisulfonic acid;1-Benzamido-8-hydroxy-3,6-naphthalenedisulfonic acid;1-Hydroxy-8-benzoylaminonaphthalene-3,6-disulfonic acid;4-Benzamido-5-hydroxy-2,7-naphthalenedisulfonic acid;8-(Benzoylamino)-1-hydroxy-3,6-naphthalenedisulfonicacid;8-Benzamido-1-hydroxy-3,6-naphthalenedisulfonic acid;8-Benzamido-1-naphthol-3,6-disulfonic acid;N-Benzoyl H-acid;NCI 16169;NSC16169; |
EINECS: | 204-192-9 |
Density: | 1.718 g/cm3 |
PSA: | 174.83000 |
LogP: | 4.52570 |
The 2,7-Naphthalenedisulfonicacid, 4-(benzoylamino)-5-hydroxy- is an organic compound with the formula C17H13NO8S2. The IUPAC name of this chemical is 4-benzamido-5-hydroxynaphthalene-2,7-disulfonic acid. With the CAS registry number 117-46-4, it is also named as 4-(benzoylamino)-5-hydroxy-2,7-naphthalenedisulfonic acid.
Physical properties about 2,7-Naphthalenedisulfonicacid, 4-(benzoylamino)-5-hydroxy- are: (1)ACD/LogP: -1.77; (2)ACD/LogD (pH 5.5): -6.27; (3)ACD/LogD (pH 7.4): -6.32; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 9; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 133.04 Å2; (12)Index of Refraction: 1.742; (13)Molar Refractivity: 99.64 cm3; (14)Molar Volume: 246.4 cm3; (15)Polarizability: 39.5×10-24cm3; (16)Surface Tension: 90.9 dyne/cm; (17)Density: 1.718 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c2cc(NC(=O)c1ccccc1)c3c(c2)cc(cc3O)S(=O)(=O)O
(2)InChI: InChI=1/C17H13NO8S2/c19-15-9-13(28(24,25)26)7-11-6-12(27(21,22)23)8-14(16(11)15)18-17(20)10-4-2-1-3-5-10/h1-9,19H,(H,18,20)(H,21,22,23)(H,24,25,26)
(3)InChIKey: RKKZDGOUSIOSIY-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C17H13NO8S2/c19-15-9-13(28(24,25)26)7-11-6-12(27(21,22)23)8-14(16(11)15)18-17(20)10-4-2-1-3-5-10/h1-9,19H,(H,18,20)(H,21,22,23)(H,24,25,26)
(5)Std. InChIKey: RKKZDGOUSIOSIY-UHFFFAOYSA-N