[2-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate

C21H15FO4S — CID 91711878

IUPAC[2-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate
SMILESO=C(CSc1ccccc1)Oc1ccccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H15FO4S/c22-16-12-10-15(11-13-16)21(24)26-19-9-5-4-8-18(19)25-20(23)14-27-17-6-2-1-3-7-17/h1-13H,14H2
InChIKeyMXLWOBDGGHJAFP-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.74
Rot. Bonds6

About [2-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate

[2-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate (PubChem CID 91711878) has the molecular formula C21H15FO4S and a molecular weight of 382.41 g/mol. Its IUPAC name is [2-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate
PubChem CID91711878
Molecular FormulaC21H15FO4S
Molecular Weight382.41 g/mol
Exact Mass382.07
IUPAC Name[2-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate
SMILESO=C(CSc1ccccc1)Oc1ccccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H15FO4S/c22-16-12-10-15(11-13-16)21(24)26-19-9-5-4-8-18(19)25-20(23)14-27-17-6-2-1-3-7-17/h1-13H,14H2
InChIKeyMXLWOBDGGHJAFP-UHFFFAOYSA-N
XLogP4.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

o-Phenylene dibenzoate
CID 69514
2-[(3-Phenoxyphenyl)methylsulfanyl]benzoic acid
CID 91970423
4-Methoxy-14-phenylsulfanyl-2,11-dioxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
CID 388339
4-({4-[(4-Fluorobenzoyl)oxy]phenyl}sulfonyl)phenyl 4-fluorobenzoate
CID 1714942
2-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91721145
4-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91721146
3-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91721147
1,2-Benzenediol, O,O'-di(4-fluorobenzoyl)-
CID 91711748
4-({4-[(4-Methylbenzoyl)oxy]phenyl}sulfanyl)phenyl 4-methylbenzoate
CID 1715680
(R)-methyl 4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio)benzoate
CID 162623319
Phenyl 2-(benzoylthio)benzoate
CID 134328249
4-(Methylthio)phenyl 2-fluorobenzoate
CID 759217

Frequently Asked Questions

What is the IUPAC name of [2-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate?
The IUPAC name of [2-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate (CID 91711878) is [2-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate.
What is the SMILES notation for [2-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate?
The canonical SMILES for [2-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate is O=C(CSc1ccccc1)Oc1ccccc1OC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate?
The InChIKey is MXLWOBDGGHJAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FO4S/c22-16-12-10-15(11-13-16)21(24)26-19-9-5-4-8-18(19)25-20(23)14-27-17-6-2-1-3-7-17/h1-13H,14H2.
What are the key properties of [2-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate?
[2-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate has a molecular weight of 382.41 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate is sourced from PubChem (CID 91711878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).