4-(4-iodophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid

C14H8F3IO2S — CID 91877871

IUPAC4-(4-iodophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(Sc2ccc(I)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C14H8F3IO2S/c15-14(16,17)11-7-8(13(19)20)1-6-12(11)21-10-4-2-9(18)3-5-10/h1-7H,(H,19,20)
InChIKeyATJMWEVLVXUABE-UHFFFAOYSA-N
MW424.18 g/mol
LogP5.16
Rot. Bonds3

About 4-(4-iodophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid

4-(4-iodophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid (PubChem CID 91877871) has the molecular formula C14H8F3IO2S and a molecular weight of 424.18 g/mol. Its IUPAC name is 4-(4-iodophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(4-iodophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid
PubChem CID91877871
Molecular FormulaC14H8F3IO2S
Molecular Weight424.18 g/mol
Exact Mass423.92
IUPAC Name4-(4-iodophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(Sc2ccc(I)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C14H8F3IO2S/c15-14(16,17)11-7-8(13(19)20)1-6-12(11)21-10-4-2-9(18)3-5-10/h1-7H,(H,19,20)
InChIKeyATJMWEVLVXUABE-UHFFFAOYSA-N
XLogP5.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.18
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzoic acid, 4-(phenylsulfonyl)-
CID 79322
2-(Benzylsulfanyl)benzoic acid
CID 264182
2-(Phenylthio)benzoic acid
CID 15210
4-(Phenylthio)benzoic acid
CID 238598
3-(Trifluoromethylthio)benzoic acid
CID 688330
4'-(Methylthio)(1,1'-biphenyl)-3-carboxylic acid
CID 2760067
4,4'-Dicarboxydiphenyl Sulfone
CID 224167
4-(Trifluoromethylthio)benzoic acid
CID 2777858
2-[(2-Carboxy-4-methyl-phenyl)disulfanyl]-5-methyl-benzoic acid
CID 365534
Benzoic acid, 2-((3-(trifluoromethyl)phenyl)thio)-
CID 27735
Benzoic acid, o-(phenylsulfinyl)-
CID 36206
Benzoic acid, o-(phenylsulfonyl)-
CID 42856

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(4-iodophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid (CID 91877871) is 4-(4-iodophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(4-iodophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(4-iodophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(Sc2ccc(I)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4-iodophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid?
The InChIKey is ATJMWEVLVXUABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3IO2S/c15-14(16,17)11-7-8(13(19)20)1-6-12(11)21-10-4-2-9(18)3-5-10/h1-7H,(H,19,20).
What are the key properties of 4-(4-iodophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid?
4-(4-iodophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid has a molecular weight of 424.18 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 91877871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).