3-chloro-2-cyanobenzenesulfinic acid

C7H4ClNO2S — CID 57142759

IUPAC3-chloro-2-cyanobenzenesulfinic acid
SMILESN#Cc1c(Cl)cccc1S(=O)O
InChIInChI=1S/C7H4ClNO2S/c8-6-2-1-3-7(12(10)11)5(6)4-9/h1-3H,(H,10,11)
InChIKeyWKVSZFHXVPYPML-UHFFFAOYSA-N
MW201.63 g/mol
LogP1.79
Rot. Bonds1

About 3-chloro-2-cyanobenzenesulfinic acid

3-chloro-2-cyanobenzenesulfinic acid (PubChem CID 57142759) has the molecular formula C7H4ClNO2S and a molecular weight of 201.63 g/mol. Its IUPAC name is 3-chloro-2-cyanobenzenesulfinic acid.

Molecular Properties

Compound Name3-chloro-2-cyanobenzenesulfinic acid
PubChem CID57142759
Molecular FormulaC7H4ClNO2S
Molecular Weight201.63 g/mol
Exact Mass200.97
IUPAC Name3-chloro-2-cyanobenzenesulfinic acid
SMILESN#Cc1c(Cl)cccc1S(=O)O
InChIInChI=1S/C7H4ClNO2S/c8-6-2-1-3-7(12(10)11)5(6)4-9/h1-3H,(H,10,11)
InChIKeyWKVSZFHXVPYPML-UHFFFAOYSA-N
XLogP1.79
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.63
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-cyanobenzenesulfinic acid?
The IUPAC name of 3-chloro-2-cyanobenzenesulfinic acid (CID 57142759) is 3-chloro-2-cyanobenzenesulfinic acid.
What is the SMILES notation for 3-chloro-2-cyanobenzenesulfinic acid?
The canonical SMILES for 3-chloro-2-cyanobenzenesulfinic acid is N#Cc1c(Cl)cccc1S(=O)O.
What is the InChIKey of 3-chloro-2-cyanobenzenesulfinic acid?
The InChIKey is WKVSZFHXVPYPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO2S/c8-6-2-1-3-7(12(10)11)5(6)4-9/h1-3H,(H,10,11).
What are the key properties of 3-chloro-2-cyanobenzenesulfinic acid?
3-chloro-2-cyanobenzenesulfinic acid has a molecular weight of 201.63 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-cyanobenzenesulfinic acid is sourced from PubChem (CID 57142759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).