6-cyanonaphthalene-1-sulfonate

C11H6NO3S- — CID 58462885

IUPAC6-cyanonaphthalene-1-sulfonate
SMILESN#Cc1ccc2c(S(=O)(=O)[O-])cccc2c1
InChIInChI=1S/C11H7NO3S/c12-7-8-4-5-10-9(6-8)2-1-3-11(10)16(13,14)15/h1-6H,(H,13,14,15)/p-1
InChIKeyHMIKSLCFQFTDLM-UHFFFAOYSA-M
MW232.24 g/mol
LogP1.62
Rot. Bonds1

About 6-cyanonaphthalene-1-sulfonate

6-cyanonaphthalene-1-sulfonate (PubChem CID 58462885) has the molecular formula C11H6NO3S- and a molecular weight of 232.24 g/mol. Its IUPAC name is 6-cyanonaphthalene-1-sulfonate.

Molecular Properties

Compound Name6-cyanonaphthalene-1-sulfonate
PubChem CID58462885
Molecular FormulaC11H6NO3S-
Molecular Weight232.24 g/mol
Exact Mass232.01
IUPAC Name6-cyanonaphthalene-1-sulfonate
SMILESN#Cc1ccc2c(S(=O)(=O)[O-])cccc2c1
InChIInChI=1S/C11H7NO3S/c12-7-8-4-5-10-9(6-8)2-1-3-11(10)16(13,14)15/h1-6H,(H,13,14,15)/p-1
InChIKeyHMIKSLCFQFTDLM-UHFFFAOYSA-M
XLogP1.62
TPSA80.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.62
H-Bond Donors ≤ 50
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 6-cyanonaphthalene-1-sulfonate?
The IUPAC name of 6-cyanonaphthalene-1-sulfonate (CID 58462885) is 6-cyanonaphthalene-1-sulfonate.
What is the SMILES notation for 6-cyanonaphthalene-1-sulfonate?
The canonical SMILES for 6-cyanonaphthalene-1-sulfonate is N#Cc1ccc2c(S(=O)(=O)[O-])cccc2c1.
What is the InChIKey of 6-cyanonaphthalene-1-sulfonate?
The InChIKey is HMIKSLCFQFTDLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H7NO3S/c12-7-8-4-5-10-9(6-8)2-1-3-11(10)16(13,14)15/h1-6H,(H,13,14,15)/p-1.
What are the key properties of 6-cyanonaphthalene-1-sulfonate?
6-cyanonaphthalene-1-sulfonate has a molecular weight of 232.24 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyanonaphthalene-1-sulfonate is sourced from PubChem (CID 58462885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).