2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid

C15H13FO3S — CID 106698429

IUPAC2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid
SMILESCSc1ccc(OCc2ccc(C(=O)O)c(F)c2)cc1
InChIInChI=1S/C15H13FO3S/c1-20-12-5-3-11(4-6-12)19-9-10-2-7-13(15(17)18)14(16)8-10/h2-8H,9H2,1H3,(H,17,18)
InChIKeyBZCXFCNOWIXNBS-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.82
Rot. Bonds5

About 2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid

2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid (PubChem CID 106698429) has the molecular formula C15H13FO3S and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid
PubChem CID106698429
Molecular FormulaC15H13FO3S
Molecular Weight292.33 g/mol
Exact Mass292.06
IUPAC Name2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid
SMILESCSc1ccc(OCc2ccc(C(=O)O)c(F)c2)cc1
InChIInChI=1S/C15H13FO3S/c1-20-12-5-3-11(4-6-12)19-9-10-2-7-13(15(17)18)14(16)8-10/h2-8H,9H2,1H3,(H,17,18)
InChIKeyBZCXFCNOWIXNBS-UHFFFAOYSA-N
XLogP3.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid
CID 106794086
4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
CID 106698232
4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698455
4-[(4-fluorophenoxy)methyl]-2-methylbenzoic acid
CID 117220532
2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid
CID 53226428
4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698261
2-fluoro-4-(propoxymethyl)benzoic acid
CID 18913749
4-(aminooxymethyl)-2-fluorobenzoic acid
CID 106698513
2-fluoro-5-[(3-fluoro-4-methylphenoxy)methyl]benzoic acid
CID 107881304
4-[(5-chloro-3-pyridinyl)oxymethyl]-2-fluorobenzoic acid
CID 106698444
2-fluoro-4-(propan-2-yloxymethyl)benzoic acid
CID 106698299
2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid
CID 107675263

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid (CID 106698429) is 2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid is CSc1ccc(OCc2ccc(C(=O)O)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid?
The InChIKey is BZCXFCNOWIXNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO3S/c1-20-12-5-3-11(4-6-12)19-9-10-2-7-13(15(17)18)14(16)8-10/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid?
2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid has a molecular weight of 292.33 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 106698429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).