4-bromo-2-(trifluoromethyl)benzenesulfinic acid

C7H4BrF3O2S — CID 50998733

IUPAC4-bromo-2-(trifluoromethyl)benzenesulfinic acid
SMILESO=S(O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C7H4BrF3O2S/c8-4-1-2-6(14(12)13)5(3-4)7(9,10)11/h1-3H,(H,12,13)
InChIKeyZYBXKCDATMTQTN-UHFFFAOYSA-N
MW289.07 g/mol
LogP3.05
Rot. Bonds1

About 4-bromo-2-(trifluoromethyl)benzenesulfinic acid

4-bromo-2-(trifluoromethyl)benzenesulfinic acid (PubChem CID 50998733) has the molecular formula C7H4BrF3O2S and a molecular weight of 289.07 g/mol. Its IUPAC name is 4-bromo-2-(trifluoromethyl)benzenesulfinic acid.

Molecular Properties

Compound Name4-bromo-2-(trifluoromethyl)benzenesulfinic acid
PubChem CID50998733
Molecular FormulaC7H4BrF3O2S
Molecular Weight289.07 g/mol
Exact Mass287.91
IUPAC Name4-bromo-2-(trifluoromethyl)benzenesulfinic acid
SMILESO=S(O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C7H4BrF3O2S/c8-4-1-2-6(14(12)13)5(3-4)7(9,10)11/h1-3H,(H,12,13)
InChIKeyZYBXKCDATMTQTN-UHFFFAOYSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.07
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromo-2-(trifluoromethyl)benzenesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-fluorobenzenesulfinic acid
CID 50998727
[4-bromo-2-(trifluoromethyl)phenyl]methanesulfinate
CID 174373945
1-[4-bromo-2-(trifluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol
CID 142309460
5-bromo-2-carbamoylbenzenesulfinic acid
CID 129046862
4-bromo-2-[(3-methylcyclobutyl)methylsulfinyl]-1-(trifluoromethyl)benzene
CID 156543331
2-chloro-4-(trifluoromethyl)benzenesulfinic acid
CID 18511588
4-bromo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene
CID 75406354
[4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 107332977
[4-bromo-2-(trifluoromethyl)phenyl]-thiophen-2-ylmethanone
CID 62690339
3-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid
CID 162738234
3-[4-bromo-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 169482776
(NE)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 73053788

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(trifluoromethyl)benzenesulfinic acid?
The IUPAC name of 4-bromo-2-(trifluoromethyl)benzenesulfinic acid (CID 50998733) is 4-bromo-2-(trifluoromethyl)benzenesulfinic acid.
What is the SMILES notation for 4-bromo-2-(trifluoromethyl)benzenesulfinic acid?
The canonical SMILES for 4-bromo-2-(trifluoromethyl)benzenesulfinic acid is O=S(O)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-2-(trifluoromethyl)benzenesulfinic acid?
The InChIKey is ZYBXKCDATMTQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3O2S/c8-4-1-2-6(14(12)13)5(3-4)7(9,10)11/h1-3H,(H,12,13).
What are the key properties of 4-bromo-2-(trifluoromethyl)benzenesulfinic acid?
4-bromo-2-(trifluoromethyl)benzenesulfinic acid has a molecular weight of 289.07 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(trifluoromethyl)benzenesulfinic acid is sourced from PubChem (CID 50998733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).