[4-fluoro-3-(trifluoromethyl)phenyl]methanesulfonic acid

C8H6F4O3S — CID 141423589

IUPAC[4-fluoro-3-(trifluoromethyl)phenyl]methanesulfonic acid
SMILESO=S(=O)(O)Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C8H6F4O3S/c9-7-2-1-5(4-16(13,14)15)3-6(7)8(10,11)12/h1-3H,4H2,(H,13,14,15)
InChIKeyBCYDBDKSCUBYOM-UHFFFAOYSA-N
MW258.19 g/mol
LogP2.23
Rot. Bonds2

About [4-fluoro-3-(trifluoromethyl)phenyl]methanesulfonic acid

[4-fluoro-3-(trifluoromethyl)phenyl]methanesulfonic acid (PubChem CID 141423589) has the molecular formula C8H6F4O3S and a molecular weight of 258.19 g/mol. Its IUPAC name is [4-fluoro-3-(trifluoromethyl)phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[4-fluoro-3-(trifluoromethyl)phenyl]methanesulfonic acid
PubChem CID141423589
Molecular FormulaC8H6F4O3S
Molecular Weight258.19 g/mol
Exact Mass258.00
IUPAC Name[4-fluoro-3-(trifluoromethyl)phenyl]methanesulfonic acid
SMILESO=S(=O)(O)Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C8H6F4O3S/c9-7-2-1-5(4-16(13,14)15)3-6(7)8(10,11)12/h1-3H,4H2,(H,13,14,15)
InChIKeyBCYDBDKSCUBYOM-UHFFFAOYSA-N
XLogP2.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl]methanesulfonic acid?
The IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl]methanesulfonic acid (CID 141423589) is [4-fluoro-3-(trifluoromethyl)phenyl]methanesulfonic acid.
What is the SMILES notation for [4-fluoro-3-(trifluoromethyl)phenyl]methanesulfonic acid?
The canonical SMILES for [4-fluoro-3-(trifluoromethyl)phenyl]methanesulfonic acid is O=S(=O)(O)Cc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of [4-fluoro-3-(trifluoromethyl)phenyl]methanesulfonic acid?
The InChIKey is BCYDBDKSCUBYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4O3S/c9-7-2-1-5(4-16(13,14)15)3-6(7)8(10,11)12/h1-3H,4H2,(H,13,14,15).
What are the key properties of [4-fluoro-3-(trifluoromethyl)phenyl]methanesulfonic acid?
[4-fluoro-3-(trifluoromethyl)phenyl]methanesulfonic acid has a molecular weight of 258.19 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(trifluoromethyl)phenyl]methanesulfonic acid is sourced from PubChem (CID 141423589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).