2-[2-(4-ethoxyphenyl)sulfanyl-4-fluorophenyl]acetic acid

C16H15FO3S — CID 12946442

IUPAC2-[2-(4-ethoxyphenyl)sulfanyl-4-fluorophenyl]acetic acid
SMILESCCOc1ccc(Sc2cc(F)ccc2CC(=O)O)cc1
InChIInChI=1S/C16H15FO3S/c1-2-20-13-5-7-14(8-6-13)21-15-10-12(17)4-3-11(15)9-16(18)19/h3-8,10H,2,9H2,1H3,(H,18,19)
InChIKeyQSBFXMFIORKLMP-UHFFFAOYSA-N
MW306.36 g/mol
LogP4.00
Rot. Bonds6

About 2-[2-(4-ethoxyphenyl)sulfanyl-4-fluorophenyl]acetic acid

2-[2-(4-ethoxyphenyl)sulfanyl-4-fluorophenyl]acetic acid (PubChem CID 12946442) has the molecular formula C16H15FO3S and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenyl)sulfanyl-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-ethoxyphenyl)sulfanyl-4-fluorophenyl]acetic acid
PubChem CID12946442
Molecular FormulaC16H15FO3S
Molecular Weight306.36 g/mol
Exact Mass306.07
IUPAC Name2-[2-(4-ethoxyphenyl)sulfanyl-4-fluorophenyl]acetic acid
SMILESCCOc1ccc(Sc2cc(F)ccc2CC(=O)O)cc1
InChIInChI=1S/C16H15FO3S/c1-2-20-13-5-7-14(8-6-13)21-15-10-12(17)4-3-11(15)9-16(18)19/h3-8,10H,2,9H2,1H3,(H,18,19)
InChIKeyQSBFXMFIORKLMP-UHFFFAOYSA-N
XLogP4.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyphenyl)sulfanyl-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-(4-ethoxyphenyl)sulfanyl-4-fluorophenyl]acetic acid (CID 12946442) is 2-[2-(4-ethoxyphenyl)sulfanyl-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-(4-ethoxyphenyl)sulfanyl-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-(4-ethoxyphenyl)sulfanyl-4-fluorophenyl]acetic acid is CCOc1ccc(Sc2cc(F)ccc2CC(=O)O)cc1.
What is the InChIKey of 2-[2-(4-ethoxyphenyl)sulfanyl-4-fluorophenyl]acetic acid?
The InChIKey is QSBFXMFIORKLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO3S/c1-2-20-13-5-7-14(8-6-13)21-15-10-12(17)4-3-11(15)9-16(18)19/h3-8,10H,2,9H2,1H3,(H,18,19).
What are the key properties of 2-[2-(4-ethoxyphenyl)sulfanyl-4-fluorophenyl]acetic acid?
2-[2-(4-ethoxyphenyl)sulfanyl-4-fluorophenyl]acetic acid has a molecular weight of 306.36 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyphenyl)sulfanyl-4-fluorophenyl]acetic acid is sourced from PubChem (CID 12946442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).