4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid

C10H8F4O3S — CID 80557090

IUPAC4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(SCCOC(F)(F)F)c1
InChIInChI=1S/C10H8F4O3S/c11-7-2-1-6(9(15)16)5-8(7)18-4-3-17-10(12,13)14/h1-2,5H,3-4H2,(H,15,16)
InChIKeyVTDUHFMXMUILFE-UHFFFAOYSA-N
MW284.23 g/mol
LogP3.15
Rot. Bonds5

About 4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid

4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid (PubChem CID 80557090) has the molecular formula C10H8F4O3S and a molecular weight of 284.23 g/mol. Its IUPAC name is 4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid
PubChem CID80557090
Molecular FormulaC10H8F4O3S
Molecular Weight284.23 g/mol
Exact Mass284.01
IUPAC Name4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(SCCOC(F)(F)F)c1
InChIInChI=1S/C10H8F4O3S/c11-7-2-1-6(9(15)16)5-8(7)18-4-3-17-10(12,13)14/h1-2,5H,3-4H2,(H,15,16)
InChIKeyVTDUHFMXMUILFE-UHFFFAOYSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-hexylsulfanylbenzoic acid
CID 80556462
3-decylsulfanyl-4-fluorobenzoic acid
CID 80554735
4-fluoro-3-(4-methoxy-4-oxobutyl)sulfanylbenzoic acid
CID 80556984
3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80557243
3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80556427
3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid
CID 80556531
4-fluoro-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557139
4-fluoro-3-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylbenzoic acid
CID 106988391
3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80556469
3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 80557073
4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 80557072
4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid
CID 83172369

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid (CID 80557090) is 4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid is O=C(O)c1ccc(F)c(SCCOC(F)(F)F)c1.
What is the InChIKey of 4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid?
The InChIKey is VTDUHFMXMUILFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O3S/c11-7-2-1-6(9(15)16)5-8(7)18-4-3-17-10(12,13)14/h1-2,5H,3-4H2,(H,15,16).
What are the key properties of 4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid?
4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid has a molecular weight of 284.23 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid is sourced from PubChem (CID 80557090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).