3-[4-(trifluoromethyl)phenyl]benzenesulfinic acid

C13H9F3O2S — CID 59803428

IUPAC3-[4-(trifluoromethyl)phenyl]benzenesulfinic acid
SMILESO=S(O)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C13H9F3O2S/c14-13(15,16)11-6-4-9(5-7-11)10-2-1-3-12(8-10)19(17)18/h1-8H,(H,17,18)
InChIKeyWQMCXUGEIUWDAN-UHFFFAOYSA-N
MW286.27 g/mol
LogP3.95
Rot. Bonds2

About 3-[4-(trifluoromethyl)phenyl]benzenesulfinic acid

3-[4-(trifluoromethyl)phenyl]benzenesulfinic acid (PubChem CID 59803428) has the molecular formula C13H9F3O2S and a molecular weight of 286.27 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenyl]benzenesulfinic acid.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenyl]benzenesulfinic acid
PubChem CID59803428
Molecular FormulaC13H9F3O2S
Molecular Weight286.27 g/mol
Exact Mass286.03
IUPAC Name3-[4-(trifluoromethyl)phenyl]benzenesulfinic acid
SMILESO=S(O)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C13H9F3O2S/c14-13(15,16)11-6-4-9(5-7-11)10-2-1-3-12(8-10)19(17)18/h1-8H,(H,17,18)
InChIKeyWQMCXUGEIUWDAN-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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Related Compounds

(1,1'-Biphenyl)-4-sulfonic acid
CID 16673
4'-(Trifluoromethyl)biphenyl-4-sulfonamide
CID 23625979
Biphenyl-2-sulfinic acid
CID 9543498
Difluoro-[3-(4-phenylphenyl)phenyl]methanesulfonic acid
CID 46230200
Difluoro-[4-(3-fluorophenyl)phenyl]methanesulfonic acid
CID 70697359
3-Phenylbenzene-1-sulfonyl chloride
CID 3802752
3-(4-Methylphenyl)benzenesulfonyl chloride
CID 4524173
m-Cumenesulfonic acid
CID 14574325
Difluoro-(3-phenylphenyl)methanesulfonic acid
CID 10018011
2-(3,3,3-trifluoropropyl)benzenesulfonic Acid
CID 11139668
1,1'-(Peroxydisulfonyl)bis[3-(trifluoromethyl)benzene]
CID 15578670
2-Methyl-5-(propan-2-yl)benzene-1-sulfonic acid
CID 12363622

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)phenyl]benzenesulfinic acid?
The IUPAC name of 3-[4-(trifluoromethyl)phenyl]benzenesulfinic acid (CID 59803428) is 3-[4-(trifluoromethyl)phenyl]benzenesulfinic acid.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenyl]benzenesulfinic acid?
The canonical SMILES for 3-[4-(trifluoromethyl)phenyl]benzenesulfinic acid is O=S(O)c1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[4-(trifluoromethyl)phenyl]benzenesulfinic acid?
The InChIKey is WQMCXUGEIUWDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O2S/c14-13(15,16)11-6-4-9(5-7-11)10-2-1-3-12(8-10)19(17)18/h1-8H,(H,17,18).
What are the key properties of 3-[4-(trifluoromethyl)phenyl]benzenesulfinic acid?
3-[4-(trifluoromethyl)phenyl]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 3-[4-(trifluoromethyl)phenyl]benzenesulfinic acid is sourced from PubChem (CID 59803428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).