5-(3,4-dicyanophenoxy)naphthalene-1-sulfonic acid

C18H10N2O4S — CID 86233834

IUPAC5-(3,4-dicyanophenoxy)naphthalene-1-sulfonic acid
SMILESN#Cc1ccc(Oc2cccc3c(S(=O)(=O)O)cccc23)cc1C#N
InChIInChI=1S/C18H10N2O4S/c19-10-12-7-8-14(9-13(12)11-20)24-17-5-1-4-16-15(17)3-2-6-18(16)25(21,22)23/h1-9H,(H,21,22,23)
InChIKeyBESXFRLLOAVCPS-UHFFFAOYSA-N
MW350.36 g/mol
LogP3.62
Rot. Bonds3

About 5-(3,4-dicyanophenoxy)naphthalene-1-sulfonic acid

5-(3,4-dicyanophenoxy)naphthalene-1-sulfonic acid (PubChem CID 86233834) has the molecular formula C18H10N2O4S and a molecular weight of 350.36 g/mol. Its IUPAC name is 5-(3,4-dicyanophenoxy)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name5-(3,4-dicyanophenoxy)naphthalene-1-sulfonic acid
PubChem CID86233834
Molecular FormulaC18H10N2O4S
Molecular Weight350.36 g/mol
Exact Mass350.04
IUPAC Name5-(3,4-dicyanophenoxy)naphthalene-1-sulfonic acid
SMILESN#Cc1ccc(Oc2cccc3c(S(=O)(=O)O)cccc23)cc1C#N
InChIInChI=1S/C18H10N2O4S/c19-10-12-7-8-14(9-13(12)11-20)24-17-5-1-4-16-15(17)3-2-6-18(16)25(21,22)23/h1-9H,(H,21,22,23)
InChIKeyBESXFRLLOAVCPS-UHFFFAOYSA-N
XLogP3.62
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(3,4-dicyanophenoxy)naphthalene-1-sulfonic acid?
The IUPAC name of 5-(3,4-dicyanophenoxy)naphthalene-1-sulfonic acid (CID 86233834) is 5-(3,4-dicyanophenoxy)naphthalene-1-sulfonic acid.
What is the SMILES notation for 5-(3,4-dicyanophenoxy)naphthalene-1-sulfonic acid?
The canonical SMILES for 5-(3,4-dicyanophenoxy)naphthalene-1-sulfonic acid is N#Cc1ccc(Oc2cccc3c(S(=O)(=O)O)cccc23)cc1C#N.
What is the InChIKey of 5-(3,4-dicyanophenoxy)naphthalene-1-sulfonic acid?
The InChIKey is BESXFRLLOAVCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2O4S/c19-10-12-7-8-14(9-13(12)11-20)24-17-5-1-4-16-15(17)3-2-6-18(16)25(21,22)23/h1-9H,(H,21,22,23).
What are the key properties of 5-(3,4-dicyanophenoxy)naphthalene-1-sulfonic acid?
5-(3,4-dicyanophenoxy)naphthalene-1-sulfonic acid has a molecular weight of 350.36 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dicyanophenoxy)naphthalene-1-sulfonic acid is sourced from PubChem (CID 86233834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).