8-[(4-chlorophenyl)methylideneamino]naphthalene-1-sulfonic acid

C17H12ClNO3S — CID 71430392

IUPAC8-[(4-chlorophenyl)methylideneamino]naphthalene-1-sulfonic acid
SMILESO=S(=O)(O)c1cccc2cccc(/N=C/c3ccc(Cl)cc3)c12
InChIInChI=1S/C17H12ClNO3S/c18-14-9-7-12(8-10-14)11-19-15-5-1-3-13-4-2-6-16(17(13)15)23(20,21)22/h1-11H,(H,20,21,22)/b19-11+
InChIKeyCMKXFEMUIFMWHG-YBFXNURJSA-N
MW345.81 g/mol
LogP4.49
Rot. Bonds3

About 8-[(4-chlorophenyl)methylideneamino]naphthalene-1-sulfonic acid

8-[(4-chlorophenyl)methylideneamino]naphthalene-1-sulfonic acid (PubChem CID 71430392) has the molecular formula C17H12ClNO3S and a molecular weight of 345.81 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)methylideneamino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name8-[(4-chlorophenyl)methylideneamino]naphthalene-1-sulfonic acid
PubChem CID71430392
Molecular FormulaC17H12ClNO3S
Molecular Weight345.81 g/mol
Exact Mass345.02
IUPAC Name8-[(4-chlorophenyl)methylideneamino]naphthalene-1-sulfonic acid
SMILESO=S(=O)(O)c1cccc2cccc(/N=C/c3ccc(Cl)cc3)c12
InChIInChI=1S/C17H12ClNO3S/c18-14-9-7-12(8-10-14)11-19-15-5-1-3-13-4-2-6-16(17(13)15)23(20,21)22/h1-11H,(H,20,21,22)/b19-11+
InChIKeyCMKXFEMUIFMWHG-YBFXNURJSA-N
XLogP4.49
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-chlorophenyl)methylideneamino]naphthalene-1-sulfonic acid?
The IUPAC name of 8-[(4-chlorophenyl)methylideneamino]naphthalene-1-sulfonic acid (CID 71430392) is 8-[(4-chlorophenyl)methylideneamino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 8-[(4-chlorophenyl)methylideneamino]naphthalene-1-sulfonic acid?
The canonical SMILES for 8-[(4-chlorophenyl)methylideneamino]naphthalene-1-sulfonic acid is O=S(=O)(O)c1cccc2cccc(/N=C/c3ccc(Cl)cc3)c12.
What is the InChIKey of 8-[(4-chlorophenyl)methylideneamino]naphthalene-1-sulfonic acid?
The InChIKey is CMKXFEMUIFMWHG-YBFXNURJSA-N. The full InChI is InChI=1S/C17H12ClNO3S/c18-14-9-7-12(8-10-14)11-19-15-5-1-3-13-4-2-6-16(17(13)15)23(20,21)22/h1-11H,(H,20,21,22)/b19-11+.
What are the key properties of 8-[(4-chlorophenyl)methylideneamino]naphthalene-1-sulfonic acid?
8-[(4-chlorophenyl)methylideneamino]naphthalene-1-sulfonic acid has a molecular weight of 345.81 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chlorophenyl)methylideneamino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 71430392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).