2-cyano-4-hydroxybenzenesulfonic acid

C7H5NO4S — CID 118599761

IUPAC2-cyano-4-hydroxybenzenesulfonic acid
SMILESN#Cc1cc(O)ccc1S(=O)(=O)O
InChIInChI=1S/C7H5NO4S/c8-4-5-3-6(9)1-2-7(5)13(10,11)12/h1-3,9H,(H,10,11,12)
InChIKeyAIFKSBUFBHUGKA-UHFFFAOYSA-N
MW199.19 g/mol
LogP0.51
Rot. Bonds1

About 2-cyano-4-hydroxybenzenesulfonic acid

2-cyano-4-hydroxybenzenesulfonic acid (PubChem CID 118599761) has the molecular formula C7H5NO4S and a molecular weight of 199.19 g/mol. Its IUPAC name is 2-cyano-4-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name2-cyano-4-hydroxybenzenesulfonic acid
PubChem CID118599761
Molecular FormulaC7H5NO4S
Molecular Weight199.19 g/mol
Exact Mass198.99
IUPAC Name2-cyano-4-hydroxybenzenesulfonic acid
SMILESN#Cc1cc(O)ccc1S(=O)(=O)O
InChIInChI=1S/C7H5NO4S/c8-4-5-3-6(9)1-2-7(5)13(10,11)12/h1-3,9H,(H,10,11,12)
InChIKeyAIFKSBUFBHUGKA-UHFFFAOYSA-N
XLogP0.51
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.19
LogP ≤ 50.51
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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Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-hydroxybenzenesulfonic acid?
The IUPAC name of 2-cyano-4-hydroxybenzenesulfonic acid (CID 118599761) is 2-cyano-4-hydroxybenzenesulfonic acid.
What is the SMILES notation for 2-cyano-4-hydroxybenzenesulfonic acid?
The canonical SMILES for 2-cyano-4-hydroxybenzenesulfonic acid is N#Cc1cc(O)ccc1S(=O)(=O)O.
What is the InChIKey of 2-cyano-4-hydroxybenzenesulfonic acid?
The InChIKey is AIFKSBUFBHUGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4S/c8-4-5-3-6(9)1-2-7(5)13(10,11)12/h1-3,9H,(H,10,11,12).
What are the key properties of 2-cyano-4-hydroxybenzenesulfonic acid?
2-cyano-4-hydroxybenzenesulfonic acid has a molecular weight of 199.19 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 118599761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).