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Basic Information
CAS No.: 66620-35-7
Name: 8-NITRO-1,3,5-NAPHTHALENETRISULFONIC ACID
Molecular Structure:
Molecular Structure of 66620-35-7 (8-NITRO-1,3,5-NAPHTHALENETRISULFONIC ACID)
Formula: C10H7NO11S3
Molecular Weight: 413.364
Synonyms: 1-Nitro-4,6,8-naphthalenetrisulfonicacid;8-Nitro-1,3,5-naphthalenetrisulfonic acid;8-Nitronaphthalene-1,3,5-trisulfonic acid;
Density: 2.029 g/cm3
PSA: 234.07000
LogP: 4.25370
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Specification

The 1,3,5-Naphthalenetrisulfonicacid, 8-nitro-, with the CAS registry number 66620-35-7, is also known as 8-Nitro-1,3,5-naphthalenetrisulfonic acid. This chemical's molecular formula is C10H7NO11S3 and molecular weight is 413.36. What's more, its systematic name is 8-Nitronaphthalene-1,3,5-trisulfonic acid.

Physical properties of 1,3,5-Naphthalenetrisulfonicacid, 8-nitro- are: (1)ACD/LogP: -4.09; (2)# of Rule of 5 Violations: 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 12; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 234.07 Å2; (11)Index of Refraction: 1.731; (12)Molar Refractivity: 81.392 cm3; (13)Molar Volume: 203.721 cm3; (14)Polarizability: 32.266×10-24cm3; (15)Surface Tension: 104.944 dyne/cm; (16)Density: 2.029 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c1c2c(c(cc1)[N+]([O-])=O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O
(2)InChI: InChI=1S/C10H7NO11S3/c12-11(13)7-1-2-8(24(17,18)19)6-3-5(23(14,15)16)4-9(10(6)7)25(20,21)22/h1-4H,(H,14,15,16)(H,17,18,19)(H,20,21,22)
(3)InChIKey: ZMNKDHWBVMYLLC-UHFFFAOYSA-N