methyl 4-(4-cyano-3-fluorophenyl)sulfanylbenzoate

C15H10FNO2S — CID 91878480

IUPACmethyl 4-(4-cyano-3-fluorophenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C15H10FNO2S/c1-19-15(18)10-2-5-12(6-3-10)20-13-7-4-11(9-17)14(16)8-13/h2-8H,1H3
InChIKeyAZNWBZWATSZORF-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.64
Rot. Bonds3

About methyl 4-(4-cyano-3-fluorophenyl)sulfanylbenzoate

methyl 4-(4-cyano-3-fluorophenyl)sulfanylbenzoate (PubChem CID 91878480) has the molecular formula C15H10FNO2S and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 4-(4-cyano-3-fluorophenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-(4-cyano-3-fluorophenyl)sulfanylbenzoate
PubChem CID91878480
Molecular FormulaC15H10FNO2S
Molecular Weight287.32 g/mol
Exact Mass287.04
IUPAC Namemethyl 4-(4-cyano-3-fluorophenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C15H10FNO2S/c1-19-15(18)10-2-5-12(6-3-10)20-13-7-4-11(9-17)14(16)8-13/h2-8H,1H3
InChIKeyAZNWBZWATSZORF-UHFFFAOYSA-N
XLogP3.64
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate
CID 91878440
2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764
methyl 4-(4-hydroxy-3-iodophenyl)sulfanylbenzoate
CID 91879812
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 138972698
methyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate
CID 91879425
methyl 2-(4-cyano-3-fluorophenyl)-1H-indole-5-carboxylate
CID 66770222
methyl 4-amino-3-(3,4-difluorophenyl)sulfanylbenzoate
CID 82795995
methyl 4-(3-iodo-4-nitrophenyl)sulfanylbenzoate
CID 91879395
methyl 6-cyano-3-fluoro-2-methylbenzoate
CID 130925173
2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91879440
2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879209
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyano-3-fluorophenyl)sulfanylbenzoate?
The IUPAC name of methyl 4-(4-cyano-3-fluorophenyl)sulfanylbenzoate (CID 91878480) is methyl 4-(4-cyano-3-fluorophenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 4-(4-cyano-3-fluorophenyl)sulfanylbenzoate?
The canonical SMILES for methyl 4-(4-cyano-3-fluorophenyl)sulfanylbenzoate is COC(=O)c1ccc(Sc2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of methyl 4-(4-cyano-3-fluorophenyl)sulfanylbenzoate?
The InChIKey is AZNWBZWATSZORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO2S/c1-19-15(18)10-2-5-12(6-3-10)20-13-7-4-11(9-17)14(16)8-13/h2-8H,1H3.
What are the key properties of methyl 4-(4-cyano-3-fluorophenyl)sulfanylbenzoate?
methyl 4-(4-cyano-3-fluorophenyl)sulfanylbenzoate has a molecular weight of 287.32 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyano-3-fluorophenyl)sulfanylbenzoate is sourced from PubChem (CID 91878480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).