3-fluoro-4-(trifluoromethoxy)benzenesulfinic acid

C7H4F4O3S — CID 67274601

IUPAC3-fluoro-4-(trifluoromethoxy)benzenesulfinic acid
SMILESO=S(O)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C7H4F4O3S/c8-5-3-4(15(12)13)1-2-6(5)14-7(9,10)11/h1-3H,(H,12,13)
InChIKeyZPHLURZHNUQDEN-UHFFFAOYSA-N
MW244.17 g/mol
LogP2.30
Rot. Bonds2

About 3-fluoro-4-(trifluoromethoxy)benzenesulfinic acid

3-fluoro-4-(trifluoromethoxy)benzenesulfinic acid (PubChem CID 67274601) has the molecular formula C7H4F4O3S and a molecular weight of 244.17 g/mol. Its IUPAC name is 3-fluoro-4-(trifluoromethoxy)benzenesulfinic acid.

Molecular Properties

Compound Name3-fluoro-4-(trifluoromethoxy)benzenesulfinic acid
PubChem CID67274601
Molecular FormulaC7H4F4O3S
Molecular Weight244.17 g/mol
Exact Mass243.98
IUPAC Name3-fluoro-4-(trifluoromethoxy)benzenesulfinic acid
SMILESO=S(O)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C7H4F4O3S/c8-5-3-4(15(12)13)1-2-6(5)14-7(9,10)11/h1-3H,(H,12,13)
InChIKeyZPHLURZHNUQDEN-UHFFFAOYSA-N
XLogP2.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-fluorobenzenesulfinic acid
CID 67275217
[3-fluoro-4-(trifluoromethoxy)phenyl]-oxosulfanium
CID 174513039
(1S)-2,2,3,3,3-pentafluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-amine
CID 171311762
4-cyclohexylsulfonyl-3-(trifluoromethoxy)benzenesulfinic acid
CID 174948508
4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenol
CID 90022757
2-fluoro-1-(trifluoromethoxy)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 118845597
(Z)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 170877218
(1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride
CID 121361674
3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enal
CID 169459810
5-[3-fluoro-4-(trifluoromethoxy)phenyl]pent-4-enoic acid
CID 171372582
2-fluoro-4-(2-iodopropan-2-yl)-1-(trifluoromethoxy)benzene
CID 134444150
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylbutan-1-one
CID 135133798

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(trifluoromethoxy)benzenesulfinic acid?
The IUPAC name of 3-fluoro-4-(trifluoromethoxy)benzenesulfinic acid (CID 67274601) is 3-fluoro-4-(trifluoromethoxy)benzenesulfinic acid.
What is the SMILES notation for 3-fluoro-4-(trifluoromethoxy)benzenesulfinic acid?
The canonical SMILES for 3-fluoro-4-(trifluoromethoxy)benzenesulfinic acid is O=S(O)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-4-(trifluoromethoxy)benzenesulfinic acid?
The InChIKey is ZPHLURZHNUQDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F4O3S/c8-5-3-4(15(12)13)1-2-6(5)14-7(9,10)11/h1-3H,(H,12,13).
What are the key properties of 3-fluoro-4-(trifluoromethoxy)benzenesulfinic acid?
3-fluoro-4-(trifluoromethoxy)benzenesulfinic acid has a molecular weight of 244.17 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(trifluoromethoxy)benzenesulfinic acid is sourced from PubChem (CID 67274601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).