phenyl 2-benzoylsulfanylbenzoate

C20H14O3S — CID 134328249

IUPACphenyl 2-benzoylsulfanylbenzoate
SMILESO=C(Sc1ccccc1C(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C20H14O3S/c21-19(23-16-11-5-2-6-12-16)17-13-7-8-14-18(17)24-20(22)15-9-3-1-4-10-15/h1-14H
InChIKeyINVHIXMURWHOBQ-UHFFFAOYSA-N
MW334.40 g/mol
LogP4.84
Rot. Bonds4

About phenyl 2-benzoylsulfanylbenzoate

phenyl 2-benzoylsulfanylbenzoate (PubChem CID 134328249) has the molecular formula C20H14O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is phenyl 2-benzoylsulfanylbenzoate.

Molecular Properties

Compound Namephenyl 2-benzoylsulfanylbenzoate
PubChem CID134328249
Molecular FormulaC20H14O3S
Molecular Weight334.40 g/mol
Exact Mass334.07
IUPAC Namephenyl 2-benzoylsulfanylbenzoate
SMILESO=C(Sc1ccccc1C(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C20H14O3S/c21-19(23-16-11-5-2-6-12-16)17-13-7-8-14-18(17)24-20(22)15-9-3-1-4-10-15/h1-14H
InChIKeyINVHIXMURWHOBQ-UHFFFAOYSA-N
XLogP4.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-benzoylsulfanylbenzoate?
The IUPAC name of phenyl 2-benzoylsulfanylbenzoate (CID 134328249) is phenyl 2-benzoylsulfanylbenzoate.
What is the SMILES notation for phenyl 2-benzoylsulfanylbenzoate?
The canonical SMILES for phenyl 2-benzoylsulfanylbenzoate is O=C(Sc1ccccc1C(=O)Oc1ccccc1)c1ccccc1.
What is the InChIKey of phenyl 2-benzoylsulfanylbenzoate?
The InChIKey is INVHIXMURWHOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O3S/c21-19(23-16-11-5-2-6-12-16)17-13-7-8-14-18(17)24-20(22)15-9-3-1-4-10-15/h1-14H.
What are the key properties of phenyl 2-benzoylsulfanylbenzoate?
phenyl 2-benzoylsulfanylbenzoate has a molecular weight of 334.40 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-benzoylsulfanylbenzoate is sourced from PubChem (CID 134328249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).