(4-fluorophenyl)methyl 2-methoxy-4-methylsulfanylbenzoate

C16H15FO3S — CID 2457759

IUPAC(4-fluorophenyl)methyl 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C16H15FO3S/c1-19-15-9-13(21-2)7-8-14(15)16(18)20-10-11-3-5-12(17)6-4-11/h3-9H,10H2,1-2H3
InChIKeyXHNOWOFZGFVEDK-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.91
Rot. Bonds5

About (4-fluorophenyl)methyl 2-methoxy-4-methylsulfanylbenzoate

(4-fluorophenyl)methyl 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 2457759) has the molecular formula C16H15FO3S and a molecular weight of 306.36 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 2-methoxy-4-methylsulfanylbenzoate
PubChem CID2457759
Molecular FormulaC16H15FO3S
Molecular Weight306.36 g/mol
Exact Mass306.07
IUPAC Name(4-fluorophenyl)methyl 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C16H15FO3S/c1-19-15-9-13(21-2)7-8-14(15)16(18)20-10-11-3-5-12(17)6-4-11/h3-9H,10H2,1-2H3
InChIKeyXHNOWOFZGFVEDK-UHFFFAOYSA-N
XLogP3.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of (4-fluorophenyl)methyl 2-methoxy-4-methylsulfanylbenzoate (CID 2457759) is (4-fluorophenyl)methyl 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for (4-fluorophenyl)methyl 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for (4-fluorophenyl)methyl 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is XHNOWOFZGFVEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO3S/c1-19-15-9-13(21-2)7-8-14(15)16(18)20-10-11-3-5-12(17)6-4-11/h3-9H,10H2,1-2H3.
What are the key properties of (4-fluorophenyl)methyl 2-methoxy-4-methylsulfanylbenzoate?
(4-fluorophenyl)methyl 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 306.36 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 2457759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).