benzenesulfinic acid

C6H6O2S — CID 12057

IUPACbenzenesulfinic acid
SMILESO=S(O)c1ccccc1
InChIInChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)
InChIKeyJEHKKBHWRAXMCH-UHFFFAOYSA-N
MW142.18 g/mol
LogP1.27
Rot. Bonds1

About benzenesulfinic acid

benzenesulfinic acid (PubChem CID 12057) has the molecular formula C6H6O2S and a molecular weight of 142.18 g/mol. Its IUPAC name is benzenesulfinic acid.

Molecular Properties

Compound Namebenzenesulfinic acid
PubChem CID12057
Molecular FormulaC6H6O2S
Molecular Weight142.18 g/mol
Exact Mass142.01
IUPAC Namebenzenesulfinic acid
SMILESO=S(O)c1ccccc1
InChIInChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)
InChIKeyJEHKKBHWRAXMCH-UHFFFAOYSA-N
XLogP1.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 51.27
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 benzenesulfinic acid?
The IUPAC name of benzenesulfinic acid (CID 12057) is benzenesulfinic acid.
What is the SMILES notation for benzenesulfinic acid?
The canonical SMILES for benzenesulfinic acid is O=S(O)c1ccccc1.
What is the InChIKey of benzenesulfinic acid?
The InChIKey is JEHKKBHWRAXMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8).
What are the key properties of benzenesulfinic acid?
benzenesulfinic acid has a molecular weight of 142.18 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfinic acid is sourced from PubChem (CID 12057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).