4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)benzoic acid

C11H9F3O3S — CID 79326800

IUPAC4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(SC2COC2)cc1C(F)(F)F
InChIInChI=1S/C11H9F3O3S/c12-11(13,14)9-3-6(18-7-4-17-5-7)1-2-8(9)10(15)16/h1-3,7H,4-5H2,(H,15,16)
InChIKeyVCPWAPZZXBCYOF-UHFFFAOYSA-N
MW278.25 g/mol
LogP2.89
Rot. Bonds3

About 4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)benzoic acid

4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)benzoic acid (PubChem CID 79326800) has the molecular formula C11H9F3O3S and a molecular weight of 278.25 g/mol. Its IUPAC name is 4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
PubChem CID79326800
Molecular FormulaC11H9F3O3S
Molecular Weight278.25 g/mol
Exact Mass278.02
IUPAC Name4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(SC2COC2)cc1C(F)(F)F
InChIInChI=1S/C11H9F3O3S/c12-11(13,14)9-3-6(18-7-4-17-5-7)1-2-8(9)10(15)16/h1-3,7H,4-5H2,(H,15,16)
InChIKeyVCPWAPZZXBCYOF-UHFFFAOYSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-(oxetan-3-ylsulfanyl)benzoic acid
CID 104501173
4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)aniline
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4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 63515253
4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 91879975
4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzoic acid
CID 66126196
4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid
CID 138001320
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
CID 106926107
5-[4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117444036
4-(4-methylphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333213
4-(1H-imidazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
CID 114001043
1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone
CID 104613957

Frequently Asked Questions

What is the IUPAC name of 4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)benzoic acid (CID 79326800) is 4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(SC2COC2)cc1C(F)(F)F.
What is the InChIKey of 4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)benzoic acid?
The InChIKey is VCPWAPZZXBCYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3S/c12-11(13,14)9-3-6(18-7-4-17-5-7)1-2-8(9)10(15)16/h1-3,7H,4-5H2,(H,15,16).
What are the key properties of 4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)benzoic acid?
4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)benzoic acid has a molecular weight of 278.25 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 79326800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).