5-fluoro-2-[2-(4-fluorophenyl)sulfanylethoxy]benzoic acid

C15H12F2O3S — CID 115297843

IUPAC5-fluoro-2-[2-(4-fluorophenyl)sulfanylethoxy]benzoic acid
SMILESO=C(O)c1cc(F)ccc1OCCSc1ccc(F)cc1
InChIInChI=1S/C15H12F2O3S/c16-10-1-4-12(5-2-10)21-8-7-20-14-6-3-11(17)9-13(14)15(18)19/h1-6,9H,7-8H2,(H,18,19)
InChIKeyCROGZZDLBGTZFJ-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.83
Rot. Bonds6

About 5-fluoro-2-[2-(4-fluorophenyl)sulfanylethoxy]benzoic acid

5-fluoro-2-[2-(4-fluorophenyl)sulfanylethoxy]benzoic acid (PubChem CID 115297843) has the molecular formula C15H12F2O3S and a molecular weight of 310.32 g/mol. Its IUPAC name is 5-fluoro-2-[2-(4-fluorophenyl)sulfanylethoxy]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[2-(4-fluorophenyl)sulfanylethoxy]benzoic acid
PubChem CID115297843
Molecular FormulaC15H12F2O3S
Molecular Weight310.32 g/mol
Exact Mass310.05
IUPAC Name5-fluoro-2-[2-(4-fluorophenyl)sulfanylethoxy]benzoic acid
SMILESO=C(O)c1cc(F)ccc1OCCSc1ccc(F)cc1
InChIInChI=1S/C15H12F2O3S/c16-10-1-4-12(5-2-10)21-8-7-20-14-6-3-11(17)9-13(14)15(18)19/h1-6,9H,7-8H2,(H,18,19)
InChIKeyCROGZZDLBGTZFJ-UHFFFAOYSA-N
XLogP3.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.83
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

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CID 115297887
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CID 115297915
2-(carboxymethoxy)-5-fluorobenzoic acid
CID 13013035
5-fluoro-2-(2-pyridin-4-ylethoxy)benzoic acid
CID 113281429
3-[2-(4-fluorophenyl)sulfanylethoxy]pyridine-2-carboxylic acid
CID 61380108
5-fluoro-2-pent-3-ynoxybenzoic acid
CID 104804139
5-fluoro-2-prop-2-enoxybenzoic acid
CID 63674181
5-fluoro-2-(2-hydroxy-2-phenylethoxy)benzoic acid
CID 115298042
2-[4-(diethylamino)-4-oxobutoxy]-5-fluorobenzoic acid
CID 115298048
2-(2,3-dihydroxypropoxy)-5-fluorobenzoic acid
CID 82843214
2-but-2-ynoxy-5-fluorobenzoic acid
CID 115297884
5-fluoro-2-(2-imidazol-1-ylethoxy)benzoic acid
CID 113281443

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(4-fluorophenyl)sulfanylethoxy]benzoic acid?
The IUPAC name of 5-fluoro-2-[2-(4-fluorophenyl)sulfanylethoxy]benzoic acid (CID 115297843) is 5-fluoro-2-[2-(4-fluorophenyl)sulfanylethoxy]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[2-(4-fluorophenyl)sulfanylethoxy]benzoic acid?
The canonical SMILES for 5-fluoro-2-[2-(4-fluorophenyl)sulfanylethoxy]benzoic acid is O=C(O)c1cc(F)ccc1OCCSc1ccc(F)cc1.
What is the InChIKey of 5-fluoro-2-[2-(4-fluorophenyl)sulfanylethoxy]benzoic acid?
The InChIKey is CROGZZDLBGTZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O3S/c16-10-1-4-12(5-2-10)21-8-7-20-14-6-3-11(17)9-13(14)15(18)19/h1-6,9H,7-8H2,(H,18,19).
What are the key properties of 5-fluoro-2-[2-(4-fluorophenyl)sulfanylethoxy]benzoic acid?
5-fluoro-2-[2-(4-fluorophenyl)sulfanylethoxy]benzoic acid has a molecular weight of 310.32 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-(4-fluorophenyl)sulfanylethoxy]benzoic acid is sourced from PubChem (CID 115297843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).