6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid

C16H12ClNO5S — CID 174450871

IUPAC6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2cc(Nc3cc(Cl)ccc3O)ccc2c1
InChIInChI=1S/C16H12ClNO5S/c17-10-2-4-15(19)14(6-10)18-11-3-1-9-5-12(24(21,22)23)8-16(20)13(9)7-11/h1-8,18-20H,(H,21,22,23)
InChIKeyJZGGAVCKDXDZHW-UHFFFAOYSA-N
MW365.79 g/mol
LogP3.89
Rot. Bonds3

About 6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid

6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 174450871) has the molecular formula C16H12ClNO5S and a molecular weight of 365.79 g/mol. Its IUPAC name is 6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID174450871
Molecular FormulaC16H12ClNO5S
Molecular Weight365.79 g/mol
Exact Mass365.01
IUPAC Name6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2cc(Nc3cc(Cl)ccc3O)ccc2c1
InChIInChI=1S/C16H12ClNO5S/c17-10-2-4-15(19)14(6-10)18-11-3-1-9-5-12(24(21,22)23)8-16(20)13(9)7-11/h1-8,18-20H,(H,21,22,23)
InChIKeyJZGGAVCKDXDZHW-UHFFFAOYSA-N
XLogP3.89
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid (CID 174450871) is 6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid is O=S(=O)(O)c1cc(O)c2cc(Nc3cc(Cl)ccc3O)ccc2c1.
What is the InChIKey of 6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is JZGGAVCKDXDZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO5S/c17-10-2-4-15(19)14(6-10)18-11-3-1-9-5-12(24(21,22)23)8-16(20)13(9)7-11/h1-8,18-20H,(H,21,22,23).
What are the key properties of 6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid?
6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 365.79 g/mol, XLogP of 3.89, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 174450871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).