4-formylbenzenesulfonic acid;hydrochloride

C7H7ClO4S — CID 174959940

IUPAC4-formylbenzenesulfonic acid;hydrochloride
SMILESCl.O=Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H6O4S.ClH/c8-5-6-1-3-7(4-2-6)12(9,10)11;/h1-5H,(H,9,10,11);1H
InChIKeyQWVDSVNMXYKMAO-UHFFFAOYSA-N
MW222.65 g/mol
LogP1.17
Rot. Bonds2

About 4-formylbenzenesulfonic acid;hydrochloride

4-formylbenzenesulfonic acid;hydrochloride (PubChem CID 174959940) has the molecular formula C7H7ClO4S and a molecular weight of 222.65 g/mol. Its IUPAC name is 4-formylbenzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name4-formylbenzenesulfonic acid;hydrochloride
PubChem CID174959940
Molecular FormulaC7H7ClO4S
Molecular Weight222.65 g/mol
Exact Mass221.98
IUPAC Name4-formylbenzenesulfonic acid;hydrochloride
SMILESCl.O=Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H6O4S.ClH/c8-5-6-1-3-7(4-2-6)12(9,10)11;/h1-5H,(H,9,10,11);1H
InChIKeyQWVDSVNMXYKMAO-UHFFFAOYSA-N
XLogP1.17
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.65
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-formylbenzenesulfonic acid;hydrochloride?
The IUPAC name of 4-formylbenzenesulfonic acid;hydrochloride (CID 174959940) is 4-formylbenzenesulfonic acid;hydrochloride.
What is the SMILES notation for 4-formylbenzenesulfonic acid;hydrochloride?
The canonical SMILES for 4-formylbenzenesulfonic acid;hydrochloride is Cl.O=Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-formylbenzenesulfonic acid;hydrochloride?
The InChIKey is QWVDSVNMXYKMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4S.ClH/c8-5-6-1-3-7(4-2-6)12(9,10)11;/h1-5H,(H,9,10,11);1H.
What are the key properties of 4-formylbenzenesulfonic acid;hydrochloride?
4-formylbenzenesulfonic acid;hydrochloride has a molecular weight of 222.65 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formylbenzenesulfonic acid;hydrochloride is sourced from PubChem (CID 174959940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).