2-(4-ethylsulfanylphenyl)-6-fluorobenzoic acid

C15H13FO2S — CID 53227315

IUPAC2-(4-ethylsulfanylphenyl)-6-fluorobenzoic acid
SMILESCCSc1ccc(-c2cccc(F)c2C(=O)O)cc1
InChIInChI=1S/C15H13FO2S/c1-2-19-11-8-6-10(7-9-11)12-4-3-5-13(16)14(12)15(17)18/h3-9H,2H2,1H3,(H,17,18)
InChIKeyGVEOOGHMLIIWIB-UHFFFAOYSA-N
MW276.33 g/mol
LogP4.30
Rot. Bonds4

About 2-(4-ethylsulfanylphenyl)-6-fluorobenzoic acid

2-(4-ethylsulfanylphenyl)-6-fluorobenzoic acid (PubChem CID 53227315) has the molecular formula C15H13FO2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-6-fluorobenzoic acid
PubChem CID53227315
Molecular FormulaC15H13FO2S
Molecular Weight276.33 g/mol
Exact Mass276.06
IUPAC Name2-(4-ethylsulfanylphenyl)-6-fluorobenzoic acid
SMILESCCSc1ccc(-c2cccc(F)c2C(=O)O)cc1
InChIInChI=1S/C15H13FO2S/c1-2-19-11-8-6-10(7-9-11)12-4-3-5-13(16)14(12)15(17)18/h3-9H,2H2,1H3,(H,17,18)
InChIKeyGVEOOGHMLIIWIB-UHFFFAOYSA-N
XLogP4.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylphenyl)-6-fluorobenzoic acid?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-6-fluorobenzoic acid (CID 53227315) is 2-(4-ethylsulfanylphenyl)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-6-fluorobenzoic acid?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-6-fluorobenzoic acid is CCSc1ccc(-c2cccc(F)c2C(=O)O)cc1.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-6-fluorobenzoic acid?
The InChIKey is GVEOOGHMLIIWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO2S/c1-2-19-11-8-6-10(7-9-11)12-4-3-5-13(16)14(12)15(17)18/h3-9H,2H2,1H3,(H,17,18).
What are the key properties of 2-(4-ethylsulfanylphenyl)-6-fluorobenzoic acid?
2-(4-ethylsulfanylphenyl)-6-fluorobenzoic acid has a molecular weight of 276.33 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-6-fluorobenzoic acid is sourced from PubChem (CID 53227315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).