7-[(4-fluorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid

C17H14FNO4S — CID 155589449

IUPAC7-[(4-fluorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2ccc(NCc3ccc(F)cc3)cc2c1
InChIInChI=1S/C17H14FNO4S/c18-13-3-1-11(2-4-13)10-19-14-5-6-16-12(7-14)8-15(9-17(16)20)24(21,22)23/h1-9,19-20H,10H2,(H,21,22,23)
InChIKeyHBDGYLDJOBBJCQ-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.54
Rot. Bonds4

About 7-[(4-fluorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid

7-[(4-fluorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 155589449) has the molecular formula C17H14FNO4S and a molecular weight of 347.37 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID155589449
Molecular FormulaC17H14FNO4S
Molecular Weight347.37 g/mol
Exact Mass347.06
IUPAC Name7-[(4-fluorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2ccc(NCc3ccc(F)cc3)cc2c1
InChIInChI=1S/C17H14FNO4S/c18-13-3-1-11(2-4-13)10-19-14-5-6-16-12(7-14)8-15(9-17(16)20)24(21,22)23/h1-9,19-20H,10H2,(H,21,22,23)
InChIKeyHBDGYLDJOBBJCQ-UHFFFAOYSA-N
XLogP3.54
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 7-[(4-fluorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid (CID 155589449) is 7-[(4-fluorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 7-[(4-fluorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 7-[(4-fluorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid is O=S(=O)(O)c1cc(O)c2ccc(NCc3ccc(F)cc3)cc2c1.
What is the InChIKey of 7-[(4-fluorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is HBDGYLDJOBBJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO4S/c18-13-3-1-11(2-4-13)10-19-14-5-6-16-12(7-14)8-15(9-17(16)20)24(21,22)23/h1-9,19-20H,10H2,(H,21,22,23).
What are the key properties of 7-[(4-fluorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid?
7-[(4-fluorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 347.37 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 155589449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).