4-fluorobenzenesulfonic acid;hydrochloride

C6H6ClFO3S — CID 87503782

IUPAC4-fluorobenzenesulfonic acid;hydrochloride
SMILESCl.O=S(=O)(O)c1ccc(F)cc1
InChIInChI=1S/C6H5FO3S.ClH/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,(H,8,9,10);1H
InChIKeyCVUDCAMGIPUIKD-UHFFFAOYSA-N
MW212.63 g/mol
LogP1.49
Rot. Bonds1

About 4-fluorobenzenesulfonic acid;hydrochloride

4-fluorobenzenesulfonic acid;hydrochloride (PubChem CID 87503782) has the molecular formula C6H6ClFO3S and a molecular weight of 212.63 g/mol. Its IUPAC name is 4-fluorobenzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name4-fluorobenzenesulfonic acid;hydrochloride
PubChem CID87503782
Molecular FormulaC6H6ClFO3S
Molecular Weight212.63 g/mol
Exact Mass211.97
IUPAC Name4-fluorobenzenesulfonic acid;hydrochloride
SMILESCl.O=S(=O)(O)c1ccc(F)cc1
InChIInChI=1S/C6H5FO3S.ClH/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,(H,8,9,10);1H
InChIKeyCVUDCAMGIPUIKD-UHFFFAOYSA-N
XLogP1.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluorobenzenesulfonic acid;hydrochloride?
The IUPAC name of 4-fluorobenzenesulfonic acid;hydrochloride (CID 87503782) is 4-fluorobenzenesulfonic acid;hydrochloride.
What is the SMILES notation for 4-fluorobenzenesulfonic acid;hydrochloride?
The canonical SMILES for 4-fluorobenzenesulfonic acid;hydrochloride is Cl.O=S(=O)(O)c1ccc(F)cc1.
What is the InChIKey of 4-fluorobenzenesulfonic acid;hydrochloride?
The InChIKey is CVUDCAMGIPUIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FO3S.ClH/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,(H,8,9,10);1H.
What are the key properties of 4-fluorobenzenesulfonic acid;hydrochloride?
4-fluorobenzenesulfonic acid;hydrochloride has a molecular weight of 212.63 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobenzenesulfonic acid;hydrochloride is sourced from PubChem (CID 87503782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).