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21635-69-8

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Basic Information
CAS No.: 21635-69-8
Name: 2-[(4-AMINO-5-METHOXY-2-METHYLPHENYL) SULPHONYL] HYDROGENSULPHATE ESTER
Molecular Structure:
Molecular Structure of 21635-69-8 (2-[(4-AMINO-5-METHOXY-2-METHYLPHENYL) SULPHONYL] HYDROGENSULPHATE ESTER)
Formula: C10H15NO7S2
Molecular Weight: 325.364
Synonyms: Ethanol,2-[(4-amino-5-methoxy-2-methylphenyl)sulfonyl]-, hydrogen sulfate (ester)(9CI);Ethanol, 2-[(4-amino-5-methoxy-o-tolyl)sulfonyl]-, hydrogen sulfate(ester) (8CI);(2-Methoxyl-4-b-sulfatoethylsulfone-5-methyl)aniline;1-Amino-2-methoxy-4-(b-sulfatoethylsulfonyl)-5-methylbenzene;2-Methoxy-5-methyl-4-(2-sulfatoethylsulfonyl)aniline;2-Methoxy-5-methyl-4-(b-sulfatoethylsulfonyl)aniline;
EINECS: 244-486-4
Density: 1.512 g/cm3
Appearance: albescent powder
PSA: 149.75000
LogP: 2.92170
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Specification

The Ethanol,2-[(4-amino-5-methoxy-2-methylphenyl)sulfonyl]-, 1-(hydrogen sulfate), with CAS registry number 21635-69-8, belongs to the following product category: Intermediates of Dyes and Pigments. It has the systematic name of 2-[(4-amino-5-methoxy-2-methylphenyl)sulfonyl]ethyl hydrogen sulfate. And the chemical formula of this chemical is C10H15NO7S2.

Physical properties of Ethanol,2-[(4-amino-5-methoxy-2-methylphenyl)sulfonyl]-, 1-(hydrogen sulfate): (1)ACD/LogP: 0.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.94; (4)ACD/LogD (pH 7.4): -2.94; (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: 8; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 115.97 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 71.53 cm3; (15)Molar Volume: 215.1 cm3; (16)Polarizability: 28.35×10-24cm3; (17)Surface Tension: 62.6 dyne/cm; (18)Density: 1.512 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)OCCS(=O)(=O)c1cc(OC)c(N)cc1C
(2)InChI: InChI=1/C10H15NO7S2/c1-7-5-8(11)9(17-2)6-10(7)19(12,13)4-3-18-20(14,15)16/h5-6H,3-4,11H2,1-2H3,(H,14,15,16)
(3)InChIKey: MRILAYPKVVWTRG-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C10H15NO7S2/c1-7-5-8(11)9(17-2)6-10(7)19(12,13)4-3-18-20(14,15)16/h5-6H,3-4,11H2,1-2H3,(H,14,15,16)
(5)Std. InChIKey: MRILAYPKVVWTRG-UHFFFAOYSA-N