[2-(2-phenylsulfanylacetyl)oxyphenyl] 2,3,4-trifluorobenzoate

C21H13F3O4S — CID 91711887

IUPAC[2-(2-phenylsulfanylacetyl)oxyphenyl] 2,3,4-trifluorobenzoate
SMILESO=C(CSc1ccccc1)Oc1ccccc1OC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C21H13F3O4S/c22-15-11-10-14(19(23)20(15)24)21(26)28-17-9-5-4-8-16(17)27-18(25)12-29-13-6-2-1-3-7-13/h1-11H,12H2
InChIKeyIHJYTUSWMJJONT-UHFFFAOYSA-N
MW418.39 g/mol
LogP5.02
Rot. Bonds6

About [2-(2-phenylsulfanylacetyl)oxyphenyl] 2,3,4-trifluorobenzoate

[2-(2-phenylsulfanylacetyl)oxyphenyl] 2,3,4-trifluorobenzoate (PubChem CID 91711887) has the molecular formula C21H13F3O4S and a molecular weight of 418.39 g/mol. Its IUPAC name is [2-(2-phenylsulfanylacetyl)oxyphenyl] 2,3,4-trifluorobenzoate.

Molecular Properties

Compound Name[2-(2-phenylsulfanylacetyl)oxyphenyl] 2,3,4-trifluorobenzoate
PubChem CID91711887
Molecular FormulaC21H13F3O4S
Molecular Weight418.39 g/mol
Exact Mass418.05
IUPAC Name[2-(2-phenylsulfanylacetyl)oxyphenyl] 2,3,4-trifluorobenzoate
SMILESO=C(CSc1ccccc1)Oc1ccccc1OC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C21H13F3O4S/c22-15-11-10-14(19(23)20(15)24)21(26)28-17-9-5-4-8-16(17)27-18(25)12-29-13-6-2-1-3-7-13/h1-11H,12H2
InChIKeyIHJYTUSWMJJONT-UHFFFAOYSA-N
XLogP5.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.39
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

o-Phenylene dibenzoate
CID 69514
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
(R)-methyl 4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio)benzoate
CID 162623319
(Z)-methyl 4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)benzoate
CID 162623334
Phenyl 2-(benzoylthio)benzoate
CID 134328249
4-(Methylthio)phenyl 2-fluorobenzoate
CID 759217
2-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-fluorophenyl)propan-1-one
CID 24382515

Frequently Asked Questions

What is the IUPAC name of [2-(2-phenylsulfanylacetyl)oxyphenyl] 2,3,4-trifluorobenzoate?
The IUPAC name of [2-(2-phenylsulfanylacetyl)oxyphenyl] 2,3,4-trifluorobenzoate (CID 91711887) is [2-(2-phenylsulfanylacetyl)oxyphenyl] 2,3,4-trifluorobenzoate.
What is the SMILES notation for [2-(2-phenylsulfanylacetyl)oxyphenyl] 2,3,4-trifluorobenzoate?
The canonical SMILES for [2-(2-phenylsulfanylacetyl)oxyphenyl] 2,3,4-trifluorobenzoate is O=C(CSc1ccccc1)Oc1ccccc1OC(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of [2-(2-phenylsulfanylacetyl)oxyphenyl] 2,3,4-trifluorobenzoate?
The InChIKey is IHJYTUSWMJJONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3O4S/c22-15-11-10-14(19(23)20(15)24)21(26)28-17-9-5-4-8-16(17)27-18(25)12-29-13-6-2-1-3-7-13/h1-11H,12H2.
What are the key properties of [2-(2-phenylsulfanylacetyl)oxyphenyl] 2,3,4-trifluorobenzoate?
[2-(2-phenylsulfanylacetyl)oxyphenyl] 2,3,4-trifluorobenzoate has a molecular weight of 418.39 g/mol, XLogP of 5.02, 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] 2,3,4-trifluorobenzoate is sourced from PubChem (CID 91711887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).