2-fluoro-5-(trifluoromethyl)benzenesulfonic acid;hydrochloride

C7H5ClF4O3S — CID 174972192

IUPAC2-fluoro-5-(trifluoromethyl)benzenesulfonic acid;hydrochloride
SMILESCl.O=S(=O)(O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C7H4F4O3S.ClH/c8-5-2-1-4(7(9,10)11)3-6(5)15(12,13)14;/h1-3H,(H,12,13,14);1H
InChIKeyKUWJHKBBIFJMQG-UHFFFAOYSA-N
MW280.63 g/mol
LogP2.51
Rot. Bonds1

About 2-fluoro-5-(trifluoromethyl)benzenesulfonic acid;hydrochloride

2-fluoro-5-(trifluoromethyl)benzenesulfonic acid;hydrochloride (PubChem CID 174972192) has the molecular formula C7H5ClF4O3S and a molecular weight of 280.63 g/mol. Its IUPAC name is 2-fluoro-5-(trifluoromethyl)benzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name2-fluoro-5-(trifluoromethyl)benzenesulfonic acid;hydrochloride
PubChem CID174972192
Molecular FormulaC7H5ClF4O3S
Molecular Weight280.63 g/mol
Exact Mass279.96
IUPAC Name2-fluoro-5-(trifluoromethyl)benzenesulfonic acid;hydrochloride
SMILESCl.O=S(=O)(O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C7H4F4O3S.ClH/c8-5-2-1-4(7(9,10)11)3-6(5)15(12,13)14;/h1-3H,(H,12,13,14);1H
InChIKeyKUWJHKBBIFJMQG-UHFFFAOYSA-N
XLogP2.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.63
LogP ≤ 52.51
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

N-hydroxy-3-(trifluoromethyl)benzenesulfonamide
CID 10610114
3-(Trifluoromethyl)benzene-1-sulfonamide
CID 244076
2-Trifluoromethylbenzenesulphonyl chloride
CID 136616
2-Fluoro-5-(trifluoromethyl)benzene-1-sulfonamide
CID 10037409
3,5-Bis(trifluoromethyl)benzenesulphonyl chloride
CID 520945
3-(Trifluoromethyl)benzenesulfonyl chloride
CID 2733250
3-Methylbenzenesulphonyl chloride
CID 2734595
4-(Trifluoromethyl)benzenesulfonyl chloride
CID 2777399
m-Toluenesulfonic acid
CID 105362
4-(Trifluoromethyl)benzene-1-sulfonic acid
CID 9877914
Sodium 4-(trifluoromethyl)benzene-1-sulfinate
CID 23663476
4-(Trifluoromethyl)benzenesulfonyl fluoride
CID 85828235

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(trifluoromethyl)benzenesulfonic acid;hydrochloride?
The IUPAC name of 2-fluoro-5-(trifluoromethyl)benzenesulfonic acid;hydrochloride (CID 174972192) is 2-fluoro-5-(trifluoromethyl)benzenesulfonic acid;hydrochloride.
What is the SMILES notation for 2-fluoro-5-(trifluoromethyl)benzenesulfonic acid;hydrochloride?
The canonical SMILES for 2-fluoro-5-(trifluoromethyl)benzenesulfonic acid;hydrochloride is Cl.O=S(=O)(O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 2-fluoro-5-(trifluoromethyl)benzenesulfonic acid;hydrochloride?
The InChIKey is KUWJHKBBIFJMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F4O3S.ClH/c8-5-2-1-4(7(9,10)11)3-6(5)15(12,13)14;/h1-3H,(H,12,13,14);1H.
What are the key properties of 2-fluoro-5-(trifluoromethyl)benzenesulfonic acid;hydrochloride?
2-fluoro-5-(trifluoromethyl)benzenesulfonic acid;hydrochloride has a molecular weight of 280.63 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(trifluoromethyl)benzenesulfonic acid;hydrochloride is sourced from PubChem (CID 174972192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).