2-(2-cyano-3-methylsulfanylphenoxy)-6-fluorobenzoic acid

C15H10FNO3S — CID 107016315

IUPAC2-(2-cyano-3-methylsulfanylphenoxy)-6-fluorobenzoic acid
SMILESCSc1cccc(Oc2cccc(F)c2C(=O)O)c1C#N
InChIInChI=1S/C15H10FNO3S/c1-21-13-7-3-5-11(9(13)8-17)20-12-6-2-4-10(16)14(12)15(18)19/h2-7H,1H3,(H,18,19)
InChIKeyCEUOEFCGJKMSDO-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.91
Rot. Bonds4

About 2-(2-cyano-3-methylsulfanylphenoxy)-6-fluorobenzoic acid

2-(2-cyano-3-methylsulfanylphenoxy)-6-fluorobenzoic acid (PubChem CID 107016315) has the molecular formula C15H10FNO3S and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-(2-cyano-3-methylsulfanylphenoxy)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(2-cyano-3-methylsulfanylphenoxy)-6-fluorobenzoic acid
PubChem CID107016315
Molecular FormulaC15H10FNO3S
Molecular Weight303.31 g/mol
Exact Mass303.04
IUPAC Name2-(2-cyano-3-methylsulfanylphenoxy)-6-fluorobenzoic acid
SMILESCSc1cccc(Oc2cccc(F)c2C(=O)O)c1C#N
InChIInChI=1S/C15H10FNO3S/c1-21-13-7-3-5-11(9(13)8-17)20-12-6-2-4-10(16)14(12)15(18)19/h2-7H,1H3,(H,18,19)
InChIKeyCEUOEFCGJKMSDO-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-fluorobenzoic acid
CID 107677368
2-cyano-6-fluoro-3-methylsulfanylbenzoic acid
CID 91881827
2-(2-cyano-4-fluorophenoxy)-6-fluorobenzoic acid
CID 107016444
4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid
CID 107672549
2-(5-bromo-2-fluorophenoxy)-6-methylsulfanylbenzonitrile
CID 114672362
2-[2-(2-hydroxyethyl)phenoxy]-6-methylsulfanylbenzonitrile
CID 107712411
2-chloro-6-(2-methylsulfanylphenoxy)benzoic acid
CID 63648866
2-amino-3-fluoro-6-(2-methylsulfanylphenoxy)benzoic acid
CID 83215087
2-(2,5-dimethylphenoxy)-6-fluorobenzoic acid
CID 79511660
3-(2-cyano-3-fluorophenoxy)benzoic acid
CID 63943454
2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile
CID 107680765
2-fluoro-6-(2-methylsulfanylethoxy)benzoic acid
CID 107013890

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-3-methylsulfanylphenoxy)-6-fluorobenzoic acid?
The IUPAC name of 2-(2-cyano-3-methylsulfanylphenoxy)-6-fluorobenzoic acid (CID 107016315) is 2-(2-cyano-3-methylsulfanylphenoxy)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(2-cyano-3-methylsulfanylphenoxy)-6-fluorobenzoic acid?
The canonical SMILES for 2-(2-cyano-3-methylsulfanylphenoxy)-6-fluorobenzoic acid is CSc1cccc(Oc2cccc(F)c2C(=O)O)c1C#N.
What is the InChIKey of 2-(2-cyano-3-methylsulfanylphenoxy)-6-fluorobenzoic acid?
The InChIKey is CEUOEFCGJKMSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO3S/c1-21-13-7-3-5-11(9(13)8-17)20-12-6-2-4-10(16)14(12)15(18)19/h2-7H,1H3,(H,18,19).
What are the key properties of 2-(2-cyano-3-methylsulfanylphenoxy)-6-fluorobenzoic acid?
2-(2-cyano-3-methylsulfanylphenoxy)-6-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 2-(2-cyano-3-methylsulfanylphenoxy)-6-fluorobenzoic acid is sourced from PubChem (CID 107016315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).