3-cyano-4-hydroxynaphthalene-1-sulfonic acid

C11H7NO4S — CID 154164129

IUPAC3-cyano-4-hydroxynaphthalene-1-sulfonic acid
SMILESN#Cc1cc(S(=O)(=O)O)c2ccccc2c1O
InChIInChI=1S/C11H7NO4S/c12-6-7-5-10(17(14,15)16)8-3-1-2-4-9(8)11(7)13/h1-5,13H,(H,14,15,16)
InChIKeyYUHQTSUTILWCQO-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.66
Rot. Bonds1

About 3-cyano-4-hydroxynaphthalene-1-sulfonic acid

3-cyano-4-hydroxynaphthalene-1-sulfonic acid (PubChem CID 154164129) has the molecular formula C11H7NO4S and a molecular weight of 249.25 g/mol. Its IUPAC name is 3-cyano-4-hydroxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3-cyano-4-hydroxynaphthalene-1-sulfonic acid
PubChem CID154164129
Molecular FormulaC11H7NO4S
Molecular Weight249.25 g/mol
Exact Mass249.01
IUPAC Name3-cyano-4-hydroxynaphthalene-1-sulfonic acid
SMILESN#Cc1cc(S(=O)(=O)O)c2ccccc2c1O
InChIInChI=1S/C11H7NO4S/c12-6-7-5-10(17(14,15)16)8-3-1-2-4-9(8)11(7)13/h1-5,13H,(H,14,15,16)
InChIKeyYUHQTSUTILWCQO-UHFFFAOYSA-N
XLogP1.66
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-hydroxynaphthalene-1-sulfonic acid
CID 87294713
3-acetyl-4-hydroxynaphthalene-1-sulfonic acid
CID 121013601
sodium;3-amino-4-hydroxynaphthalene-1-sulfonic acid;hydride
CID 173284943
4-hydroxy-3-nitronaphthalene-1-sulfonic acid
CID 3018258
2-cyano-4-hydroxybenzenesulfonic acid
CID 118599761
4-[(2-cyanoacetyl)amino]-3-hydroxynaphthalene-1-sulfonic acid
CID 168524118
4-bromo-1-hydroxynaphthalene-2-sulfonic acid
CID 88757992
3-hydroxy-4-(1,2,2-tricyanoethenylamino)naphthalene-1-sulfonic acid
CID 168610574
4-hydroxynaphthalene-1-sulfonic acid
CID 6791
5-(3,4-dicyanophenoxy)naphthalene-1-sulfonic acid
CID 86233834
4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
CID 15258357
5-hydroxynaphthalene-1,3-disulfonic acid
CID 19366258

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-hydroxynaphthalene-1-sulfonic acid?
The IUPAC name of 3-cyano-4-hydroxynaphthalene-1-sulfonic acid (CID 154164129) is 3-cyano-4-hydroxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 3-cyano-4-hydroxynaphthalene-1-sulfonic acid?
The canonical SMILES for 3-cyano-4-hydroxynaphthalene-1-sulfonic acid is N#Cc1cc(S(=O)(=O)O)c2ccccc2c1O.
What is the InChIKey of 3-cyano-4-hydroxynaphthalene-1-sulfonic acid?
The InChIKey is YUHQTSUTILWCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO4S/c12-6-7-5-10(17(14,15)16)8-3-1-2-4-9(8)11(7)13/h1-5,13H,(H,14,15,16).
What are the key properties of 3-cyano-4-hydroxynaphthalene-1-sulfonic acid?
3-cyano-4-hydroxynaphthalene-1-sulfonic acid has a molecular weight of 249.25 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-hydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 154164129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).