2-(fluoromethyl)benzenesulfonic acid;hydrochloride

C7H8ClFO3S — CID 174958373

IUPAC2-(fluoromethyl)benzenesulfonic acid;hydrochloride
SMILESCl.O=S(=O)(O)c1ccccc1CF
InChIInChI=1S/C7H7FO3S.ClH/c8-5-6-3-1-2-4-7(6)12(9,10)11;/h1-4H,5H2,(H,9,10,11);1H
InChIKeyXRJMPDWWSCUKDL-UHFFFAOYSA-N
MW226.66 g/mol
LogP1.82
Rot. Bonds2

About 2-(fluoromethyl)benzenesulfonic acid;hydrochloride

2-(fluoromethyl)benzenesulfonic acid;hydrochloride (PubChem CID 174958373) has the molecular formula C7H8ClFO3S and a molecular weight of 226.66 g/mol. Its IUPAC name is 2-(fluoromethyl)benzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name2-(fluoromethyl)benzenesulfonic acid;hydrochloride
PubChem CID174958373
Molecular FormulaC7H8ClFO3S
Molecular Weight226.66 g/mol
Exact Mass225.99
IUPAC Name2-(fluoromethyl)benzenesulfonic acid;hydrochloride
SMILESCl.O=S(=O)(O)c1ccccc1CF
InChIInChI=1S/C7H7FO3S.ClH/c8-5-6-3-1-2-4-7(6)12(9,10)11;/h1-4H,5H2,(H,9,10,11);1H
InChIKeyXRJMPDWWSCUKDL-UHFFFAOYSA-N
XLogP1.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 51.82
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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Related Compounds

2-(2-fluoroethyl)benzenesulfonic acid
CID 87155130
2-(2-bromoethyl)benzenesulfonic acid
CID 54404796
disodium bis(2-(2-sulfophenyl)acetate)
CID 141231735
2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride
CID 174558706
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
2-(diphenylphosphanylmethyl)benzenesulfonic acid
CID 59163444
2-(acetyloxymethyl)benzenesulfonic acid
CID 154193734
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-(12-sulfododecyl)benzenesulfonic acid
CID 170699177
decakis(prop-1-ene);2-prop-2-enylbenzenesulfonic acid
CID 175179213
potassium;2-butylbenzenesulfonic acid;hydride
CID 173092606
2-docosylbenzenesulfonic acid
CID 14818387

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)benzenesulfonic acid;hydrochloride?
The IUPAC name of 2-(fluoromethyl)benzenesulfonic acid;hydrochloride (CID 174958373) is 2-(fluoromethyl)benzenesulfonic acid;hydrochloride.
What is the SMILES notation for 2-(fluoromethyl)benzenesulfonic acid;hydrochloride?
The canonical SMILES for 2-(fluoromethyl)benzenesulfonic acid;hydrochloride is Cl.O=S(=O)(O)c1ccccc1CF.
What is the InChIKey of 2-(fluoromethyl)benzenesulfonic acid;hydrochloride?
The InChIKey is XRJMPDWWSCUKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FO3S.ClH/c8-5-6-3-1-2-4-7(6)12(9,10)11;/h1-4H,5H2,(H,9,10,11);1H.
What are the key properties of 2-(fluoromethyl)benzenesulfonic acid;hydrochloride?
2-(fluoromethyl)benzenesulfonic acid;hydrochloride has a molecular weight of 226.66 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)benzenesulfonic acid;hydrochloride is sourced from PubChem (CID 174958373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).