4-ethenyl-3-fluoro-2-(trifluoromethyl)benzenesulfonic acid

C9H6F4O3S — CID 126699461

IUPAC4-ethenyl-3-fluoro-2-(trifluoromethyl)benzenesulfonic acid
SMILESC=Cc1ccc(S(=O)(=O)O)c(C(F)(F)F)c1F
InChIInChI=1S/C9H6F4O3S/c1-2-5-3-4-6(17(14,15)16)7(8(5)10)9(11,12)13/h2-4H,1H2,(H,14,15,16)
InChIKeyIPFPTZGMGJWZNX-UHFFFAOYSA-N
MW270.20 g/mol
LogP2.73
Rot. Bonds2

About 4-ethenyl-3-fluoro-2-(trifluoromethyl)benzenesulfonic acid

4-ethenyl-3-fluoro-2-(trifluoromethyl)benzenesulfonic acid (PubChem CID 126699461) has the molecular formula C9H6F4O3S and a molecular weight of 270.20 g/mol. Its IUPAC name is 4-ethenyl-3-fluoro-2-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-ethenyl-3-fluoro-2-(trifluoromethyl)benzenesulfonic acid
PubChem CID126699461
Molecular FormulaC9H6F4O3S
Molecular Weight270.20 g/mol
Exact Mass270.00
IUPAC Name4-ethenyl-3-fluoro-2-(trifluoromethyl)benzenesulfonic acid
SMILESC=Cc1ccc(S(=O)(=O)O)c(C(F)(F)F)c1F
InChIInChI=1S/C9H6F4O3S/c1-2-5-3-4-6(17(14,15)16)7(8(5)10)9(11,12)13/h2-4H,1H2,(H,14,15,16)
InChIKeyIPFPTZGMGJWZNX-UHFFFAOYSA-N
XLogP2.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.20
LogP ≤ 52.73
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-ethenyl-3-fluoro-2-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 4-ethenyl-3-fluoro-2-(trifluoromethyl)benzenesulfonic acid (CID 126699461) is 4-ethenyl-3-fluoro-2-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 4-ethenyl-3-fluoro-2-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 4-ethenyl-3-fluoro-2-(trifluoromethyl)benzenesulfonic acid is C=Cc1ccc(S(=O)(=O)O)c(C(F)(F)F)c1F.
What is the InChIKey of 4-ethenyl-3-fluoro-2-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is IPFPTZGMGJWZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O3S/c1-2-5-3-4-6(17(14,15)16)7(8(5)10)9(11,12)13/h2-4H,1H2,(H,14,15,16).
What are the key properties of 4-ethenyl-3-fluoro-2-(trifluoromethyl)benzenesulfonic acid?
4-ethenyl-3-fluoro-2-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 270.20 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-3-fluoro-2-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 126699461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).