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Chemical Product CAS:100258-48-82-Naphthalenesulfonicacid, 5(or 8)-amino-8(or 5)-[(4-hydroxyphenyl)amino]- (9CI)

CAS:100258-48-8
2-Naphthalenesulfonicacid, 5(or 8)-amino-8(or 5)-[(4-hydroxyphenyl)amino]- (9CI)

  • CAS No:

    100258-48-8
  • Name:

    2-Naphthalenesulfonicacid, 5(or 8)-amino-8(or 5)-[(4-hydroxyphenyl)amino]- (9CI)
  • Molecular Formula:

    C16H14 N2 O4 S
  • Molecular Weight:

    330.3584
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2-Naphthalenesulfonicacid, 5(or 8)-amino-8(or ( CASNO:100258-48-8 )

Identification and Related Records
Name:
2-Naphthalenesulfonicacid, 5(or 8)-amino-8(or 5)-[(4-hydroxyphenyl)amino]- (9CI)
CAS Registry number:
100258-48-8
Iupac name:
5-amino-8-(4-hydroxyanilino)naphthalene-2-sulfonic acid
Synonyms:
5(or8)-amino-8(or 5)-[(4-hydroxyphenyl)amino]naphthalene-2-sulfonic acid
EINECS(EC#):
309-392-0
Molecular Formula:
C16H14 N2 O4 S
Molecular Weight:
330.3584
Inchi:
InChI=1/C16H14N2O4S/c17-15-7-8-16(18-10-1-3-11(19)4-2-10)14-9-12(23(20,21)22)5-6-13(14)15/h1-9,18-19H,17H2,(H,20,21,22)
Canonical SMILES:
C1=CC(=CC=C1NC2=C3C=C(C=CC3=C(C=C2)N)S(=O)(=O)O)O
Chemical and Physical Properties
Density:
1.55g/cm3
Boiling Point:
°Cat760mmHg
Refractive Index:
1.765
Flash Point:
°C
Computed Properties:
Molecular Weight:330.35836 [g/mol]
Molecular Formula:C16H14N2O4S
XLogP3-AA:2.4
H-Bond Donor:4
H-Bond Acceptor:6
Rotatable Bond Count:3
Tautomer Count:4
Exact Mass:330.067428
MonoIsotopic Mass:330.067428
Topological Polar Surface Area:121
Heavy Atom Count:23
Formal Charge:0
Complexity:499
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:3
Feature 3D Anion Count:1
Feature 3D Cation Count:2
Feature 3D Ring Count:3
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:10
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