4-bromo-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride

C7H5BrClF3O3S — CID 174863787

IUPAC4-bromo-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride
SMILESCl.O=S(=O)(O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C7H4BrF3O3S.ClH/c8-6-2-1-4(15(12,13)14)3-5(6)7(9,10)11;/h1-3H,(H,12,13,14);1H
InChIKeyWGAHKEGBAGMZFY-UHFFFAOYSA-N
MW341.53 g/mol
LogP3.14
Rot. Bonds1

About 4-bromo-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride

4-bromo-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride (PubChem CID 174863787) has the molecular formula C7H5BrClF3O3S and a molecular weight of 341.53 g/mol. Its IUPAC name is 4-bromo-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name4-bromo-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride
PubChem CID174863787
Molecular FormulaC7H5BrClF3O3S
Molecular Weight341.53 g/mol
Exact Mass339.88
IUPAC Name4-bromo-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride
SMILESCl.O=S(=O)(O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C7H4BrF3O3S.ClH/c8-6-2-1-4(15(12,13)14)3-5(6)7(9,10)11;/h1-3H,(H,12,13,14);1H
InChIKeyWGAHKEGBAGMZFY-UHFFFAOYSA-N
XLogP3.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.53
LogP ≤ 53.14
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

4-Bromo-3-methylbenzene-1-sulfonyl chloride
CID 2737503
4-Bromo-3-(trifluoromethyl)benzenesulfonamide
CID 2778389
4-Bromo-3-(trifluoromethyl)benzenesulfonyl chloride
CID 2778606
4-Bromo-2-(trifluoromethyl)benzenesulfonyl chloride
CID 2778608
3-Bromo-5-(trifluoromethyl)benzenesulfonyl chloride
CID 2778610
2-Bromo-5-(trifluoromethyl)benzene-1-sulfonyl chloride
CID 2778613
2-Bromo-3-methylbenzene-1-sulfonyl chloride
CID 50999485
4-Bromo-3-methylbenzenesulfonyl fluoride
CID 59594183
4-Bromo-3-ethylbenzenesulfonyl chloride
CID 91800297
2-bromo-3-(trifluoromethyl)benzenesulfonyl Chloride
CID 2782908
3-Bromo-5-(trifluoromethyl)benzenesulfonic acid
CID 20285612
3-Bromo-4-(trifluoromethyl)benzene-1-sulfonyl chloride
CID 21495130

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride?
The IUPAC name of 4-bromo-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride (CID 174863787) is 4-bromo-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride.
What is the SMILES notation for 4-bromo-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride?
The canonical SMILES for 4-bromo-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride is Cl.O=S(=O)(O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride?
The InChIKey is WGAHKEGBAGMZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3O3S.ClH/c8-6-2-1-4(15(12,13)14)3-5(6)7(9,10)11;/h1-3H,(H,12,13,14);1H.
What are the key properties of 4-bromo-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride?
4-bromo-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride has a molecular weight of 341.53 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride is sourced from PubChem (CID 174863787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).