methyl 4-phenylsulfanylbenzoate

C14H12O2S — CID 11075685

IUPACmethyl 4-phenylsulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C14H12O2S/c1-16-14(15)11-7-9-13(10-8-11)17-12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyWLYCFMAGCXVCOJ-UHFFFAOYSA-N
MW244.31 g/mol
LogP3.62
Rot. Bonds3

About methyl 4-phenylsulfanylbenzoate

methyl 4-phenylsulfanylbenzoate (PubChem CID 11075685) has the molecular formula C14H12O2S and a molecular weight of 244.31 g/mol. Its IUPAC name is methyl 4-phenylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-phenylsulfanylbenzoate
PubChem CID11075685
Molecular FormulaC14H12O2S
Molecular Weight244.31 g/mol
Exact Mass244.06
IUPAC Namemethyl 4-phenylsulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C14H12O2S/c1-16-14(15)11-7-9-13(10-8-11)17-12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyWLYCFMAGCXVCOJ-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-phenylsulfanylbenzoate?
The IUPAC name of methyl 4-phenylsulfanylbenzoate (CID 11075685) is methyl 4-phenylsulfanylbenzoate.
What is the SMILES notation for methyl 4-phenylsulfanylbenzoate?
The canonical SMILES for methyl 4-phenylsulfanylbenzoate is COC(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of methyl 4-phenylsulfanylbenzoate?
The InChIKey is WLYCFMAGCXVCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2S/c1-16-14(15)11-7-9-13(10-8-11)17-12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of methyl 4-phenylsulfanylbenzoate?
methyl 4-phenylsulfanylbenzoate has a molecular weight of 244.31 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenylsulfanylbenzoate is sourced from PubChem (CID 11075685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).