4-(2-cyanophenyl)benzenesulfinic acid

C13H9NO2S — CID 166940723

IUPAC4-(2-cyanophenyl)benzenesulfinic acid
SMILESN#Cc1ccccc1-c1ccc(S(=O)O)cc1
InChIInChI=1S/C13H9NO2S/c14-9-11-3-1-2-4-13(11)10-5-7-12(8-6-10)17(15)16/h1-8H,(H,15,16)
InChIKeyJGOFQLWQXUZQHU-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.81
Rot. Bonds2

About 4-(2-cyanophenyl)benzenesulfinic acid

4-(2-cyanophenyl)benzenesulfinic acid (PubChem CID 166940723) has the molecular formula C13H9NO2S and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-(2-cyanophenyl)benzenesulfinic acid.

Molecular Properties

Compound Name4-(2-cyanophenyl)benzenesulfinic acid
PubChem CID166940723
Molecular FormulaC13H9NO2S
Molecular Weight243.29 g/mol
Exact Mass243.04
IUPAC Name4-(2-cyanophenyl)benzenesulfinic acid
SMILESN#Cc1ccccc1-c1ccc(S(=O)O)cc1
InChIInChI=1S/C13H9NO2S/c14-9-11-3-1-2-4-13(11)10-5-7-12(8-6-10)17(15)16/h1-8H,(H,15,16)
InChIKeyJGOFQLWQXUZQHU-UHFFFAOYSA-N
XLogP2.81
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4-(2-cyanophenyl)benzenesulfonamide
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3-[4-(2-cyanophenyl)phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanophenyl)benzenesulfinic acid?
The IUPAC name of 4-(2-cyanophenyl)benzenesulfinic acid (CID 166940723) is 4-(2-cyanophenyl)benzenesulfinic acid.
What is the SMILES notation for 4-(2-cyanophenyl)benzenesulfinic acid?
The canonical SMILES for 4-(2-cyanophenyl)benzenesulfinic acid is N#Cc1ccccc1-c1ccc(S(=O)O)cc1.
What is the InChIKey of 4-(2-cyanophenyl)benzenesulfinic acid?
The InChIKey is JGOFQLWQXUZQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2S/c14-9-11-3-1-2-4-13(11)10-5-7-12(8-6-10)17(15)16/h1-8H,(H,15,16).
What are the key properties of 4-(2-cyanophenyl)benzenesulfinic acid?
4-(2-cyanophenyl)benzenesulfinic acid has a molecular weight of 243.29 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanophenyl)benzenesulfinic acid is sourced from PubChem (CID 166940723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).