6-anilino-4-hydroxy-naphthalene-1-sulfonic acid 5345-77-7

Details:

Identification and Related Records
【Name】
4-hydroxy-6-(phenylamino)naphthalene-1-sulfonic acid
【Iupac name】
6-anilino-4-hydroxynaphthalene-1-sulfonic acid
【CAS Registry number】
5345-77-7
【Synonyms】
MLS002637586
4-hydroxy-6-(phenylamino)naphthalene-1-sulfonic acid
6-ANILINO-4-HYDROXY-1-NAPHTHALENESULFONIC ACID
5345-77-7
NSC1744
AC1Q6WUZ
AC1L57SI
HMS3091G05
NSC-1744
AR-1G2764
SMR001547116
6-anilino-4-hydroxynaphthalene-1-sulfonic acid
【Molecular Formula】
C16H13NO4S (Products with the same molecular formula)
【Molecular Weight】
315.3437
【Inchi】
InChI=1/C16H13NO4S/c18-15-8-9-16(22(19,20)21)13-7-6-12(10-14(13)15)17-11-4-2-1-3-5-11/h1-10,17-18H,(H,19,20,21)
【Canonical SMILES】
C1=CC=C(C=C1)NC2=CC3=C(C=CC(=C3C=C2)S(=O)(=O)O)O
【MOL File】
5345-77-7.mol
Chemical and Physical Properties
【Density】
1.495g/cm3
【Boiling Point】
°Cat760mmHg
【Refractive Index】
1.734
【Flash Point】
°C
【Computed Properties】
Molecular Weight:315.34372 [g/mol]
Molecular Formula:C16H13NO4S
XLogP3-AA:3.1
H-Bond Donor:3
H-Bond Acceptor:5
Rotatable Bond Count:3
Tautomer Count:4
Exact Mass:315.056529
MonoIsotopic Mass:315.056529
Topological Polar Surface Area:95
Heavy Atom Count:22
Formal Charge:0
Complexity:469
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:2
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:3
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:12