3-chlorobenzenesulfinic acid

C6H5ClO2S — CID 14958217

IUPAC3-chlorobenzenesulfinic acid
SMILESO=S(O)c1cccc(Cl)c1
InChIInChI=1S/C6H5ClO2S/c7-5-2-1-3-6(4-5)10(8)9/h1-4H,(H,8,9)
InChIKeyYIMNROYUOVFUDO-UHFFFAOYSA-N
MW176.62 g/mol
LogP1.92
Rot. Bonds1

About 3-chlorobenzenesulfinic acid

3-chlorobenzenesulfinic acid (PubChem CID 14958217) has the molecular formula C6H5ClO2S and a molecular weight of 176.62 g/mol. Its IUPAC name is 3-chlorobenzenesulfinic acid.

Molecular Properties

Compound Name3-chlorobenzenesulfinic acid
PubChem CID14958217
Molecular FormulaC6H5ClO2S
Molecular Weight176.62 g/mol
Exact Mass175.97
IUPAC Name3-chlorobenzenesulfinic acid
SMILESO=S(O)c1cccc(Cl)c1
InChIInChI=1S/C6H5ClO2S/c7-5-2-1-3-6(4-5)10(8)9/h1-4H,(H,8,9)
InChIKeyYIMNROYUOVFUDO-UHFFFAOYSA-N
XLogP1.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.62
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-chlorobenzenesulfinic acid?
The IUPAC name of 3-chlorobenzenesulfinic acid (CID 14958217) is 3-chlorobenzenesulfinic acid.
What is the SMILES notation for 3-chlorobenzenesulfinic acid?
The canonical SMILES for 3-chlorobenzenesulfinic acid is O=S(O)c1cccc(Cl)c1.
What is the InChIKey of 3-chlorobenzenesulfinic acid?
The InChIKey is YIMNROYUOVFUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO2S/c7-5-2-1-3-6(4-5)10(8)9/h1-4H,(H,8,9).
What are the key properties of 3-chlorobenzenesulfinic acid?
3-chlorobenzenesulfinic acid has a molecular weight of 176.62 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobenzenesulfinic acid is sourced from PubChem (CID 14958217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).