4-(2-cyano-3-methylsulfanylphenoxy)-2-fluorobenzoic acid

C15H10FNO3S — CID 107677368

IUPAC4-(2-cyano-3-methylsulfanylphenoxy)-2-fluorobenzoic acid
SMILESCSc1cccc(Oc2ccc(C(=O)O)c(F)c2)c1C#N
InChIInChI=1S/C15H10FNO3S/c1-21-14-4-2-3-13(11(14)8-17)20-9-5-6-10(15(18)19)12(16)7-9/h2-7H,1H3,(H,18,19)
InChIKeyVPMVNAQFNFTPPW-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.91
Rot. Bonds4

About 4-(2-cyano-3-methylsulfanylphenoxy)-2-fluorobenzoic acid

4-(2-cyano-3-methylsulfanylphenoxy)-2-fluorobenzoic acid (PubChem CID 107677368) has the molecular formula C15H10FNO3S and a molecular weight of 303.31 g/mol. Its IUPAC name is 4-(2-cyano-3-methylsulfanylphenoxy)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(2-cyano-3-methylsulfanylphenoxy)-2-fluorobenzoic acid
PubChem CID107677368
Molecular FormulaC15H10FNO3S
Molecular Weight303.31 g/mol
Exact Mass303.04
IUPAC Name4-(2-cyano-3-methylsulfanylphenoxy)-2-fluorobenzoic acid
SMILESCSc1cccc(Oc2ccc(C(=O)O)c(F)c2)c1C#N
InChIInChI=1S/C15H10FNO3S/c1-21-14-4-2-3-13(11(14)8-17)20-9-5-6-10(15(18)19)12(16)7-9/h2-7H,1H3,(H,18,19)
InChIKeyVPMVNAQFNFTPPW-UHFFFAOYSA-N
XLogP3.91
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid
CID 107672549
2-(2-cyano-3-methylsulfanylphenoxy)-6-fluorobenzoic acid
CID 107016315
3-(2-cyano-3-fluorophenoxy)benzoic acid
CID 63943454
2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile
CID 107680765
4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid
CID 107677496
2-(5-bromo-2-fluorophenoxy)-6-methylsulfanylbenzonitrile
CID 114672362
4-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-2-fluorobenzoic acid
CID 107677424
2-fluoro-4-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 107677517
2-fluoro-4-(3-fluorophenoxy)benzoic acid
CID 177076537
2-(4-cyano-3-fluorophenoxy)-6-fluorobenzonitrile
CID 78952780
2-(3-chloro-2-cyanophenoxy)-4-fluorobenzoic acid
CID 107016561
2-(3-bromo-5-nitrophenoxy)-6-methylsulfanylbenzonitrile
CID 103588616

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-3-methylsulfanylphenoxy)-2-fluorobenzoic acid?
The IUPAC name of 4-(2-cyano-3-methylsulfanylphenoxy)-2-fluorobenzoic acid (CID 107677368) is 4-(2-cyano-3-methylsulfanylphenoxy)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(2-cyano-3-methylsulfanylphenoxy)-2-fluorobenzoic acid?
The canonical SMILES for 4-(2-cyano-3-methylsulfanylphenoxy)-2-fluorobenzoic acid is CSc1cccc(Oc2ccc(C(=O)O)c(F)c2)c1C#N.
What is the InChIKey of 4-(2-cyano-3-methylsulfanylphenoxy)-2-fluorobenzoic acid?
The InChIKey is VPMVNAQFNFTPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO3S/c1-21-14-4-2-3-13(11(14)8-17)20-9-5-6-10(15(18)19)12(16)7-9/h2-7H,1H3,(H,18,19).
What are the key properties of 4-(2-cyano-3-methylsulfanylphenoxy)-2-fluorobenzoic acid?
4-(2-cyano-3-methylsulfanylphenoxy)-2-fluorobenzoic acid has a molecular weight of 303.31 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-3-methylsulfanylphenoxy)-2-fluorobenzoic acid is sourced from PubChem (CID 107677368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).