2-phenyl-4-(trifluoromethyl)benzenesulfinic acid

C13H9F3O2S — CID 174890866

IUPAC2-phenyl-4-(trifluoromethyl)benzenesulfinic acid
SMILESO=S(O)c1ccc(C(F)(F)F)cc1-c1ccccc1
InChIInChI=1S/C13H9F3O2S/c14-13(15,16)10-6-7-12(19(17)18)11(8-10)9-4-2-1-3-5-9/h1-8H,(H,17,18)
InChIKeyFTENPEWBCHSPKN-UHFFFAOYSA-N
MW286.27 g/mol
LogP3.95
Rot. Bonds2

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

2-phenyl-4-(trifluoromethyl)benzenesulfinic acid (PubChem CID 174890866) has the molecular formula C13H9F3O2S and a molecular weight of 286.27 g/mol. Its IUPAC name is 2-phenyl-4-(trifluoromethyl)benzenesulfinic acid.

Molecular Properties

Compound Name2-phenyl-4-(trifluoromethyl)benzenesulfinic acid
PubChem CID174890866
Molecular FormulaC13H9F3O2S
Molecular Weight286.27 g/mol
Exact Mass286.03
IUPAC Name2-phenyl-4-(trifluoromethyl)benzenesulfinic acid
SMILESO=S(O)c1ccc(C(F)(F)F)cc1-c1ccccc1
InChIInChI=1S/C13H9F3O2S/c14-13(15,16)10-6-7-12(19(17)18)11(8-10)9-4-2-1-3-5-9/h1-8H,(H,17,18)
InChIKeyFTENPEWBCHSPKN-UHFFFAOYSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(trifluoromethyl)benzenesulfinic acid?
The IUPAC name of 2-phenyl-4-(trifluoromethyl)benzenesulfinic acid (CID 174890866) is 2-phenyl-4-(trifluoromethyl)benzenesulfinic acid.
What is the SMILES notation for 2-phenyl-4-(trifluoromethyl)benzenesulfinic acid?
The canonical SMILES for 2-phenyl-4-(trifluoromethyl)benzenesulfinic acid is O=S(O)c1ccc(C(F)(F)F)cc1-c1ccccc1.
What is the InChIKey of 2-phenyl-4-(trifluoromethyl)benzenesulfinic acid?
The InChIKey is FTENPEWBCHSPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O2S/c14-13(15,16)10-6-7-12(19(17)18)11(8-10)9-4-2-1-3-5-9/h1-8H,(H,17,18).
What are the key properties of 2-phenyl-4-(trifluoromethyl)benzenesulfinic acid?
2-phenyl-4-(trifluoromethyl)benzenesulfinic acid has a molecular weight of 286.27 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(trifluoromethyl)benzenesulfinic acid is sourced from PubChem (CID 174890866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).