[3-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate

C21H15FO4S — CID 91711879

IUPAC[3-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate
SMILESO=C(CSc1ccccc1)Oc1cccc(OC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C21H15FO4S/c22-16-11-9-15(10-12-16)21(24)26-18-6-4-5-17(13-18)25-20(23)14-27-19-7-2-1-3-8-19/h1-13H,14H2
InChIKeyJZEGSVKAZGLUNK-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.74
Rot. Bonds6

About [3-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate

[3-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate (PubChem CID 91711879) has the molecular formula C21H15FO4S and a molecular weight of 382.41 g/mol. Its IUPAC name is [3-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[3-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate
PubChem CID91711879
Molecular FormulaC21H15FO4S
Molecular Weight382.41 g/mol
Exact Mass382.07
IUPAC Name[3-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate
SMILESO=C(CSc1ccccc1)Oc1cccc(OC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C21H15FO4S/c22-16-11-9-15(10-12-16)21(24)26-18-6-4-5-17(13-18)25-20(23)14-27-19-7-2-1-3-8-19/h1-13H,14H2
InChIKeyJZEGSVKAZGLUNK-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'}

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Related Compounds

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CID 66742
2-oxo-4-phenyl-2H-chromen-7-yl 2-thiophenecarboxylate
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6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl 2-thiophenecarboxylate
CID 2911790
Benzene, 1,3-bis(2-fluorobenzoyloxy)-
CID 579431
(3,5-Dibenzoyloxyphenyl) benzoate
CID 347187
(E)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 52946458
7-Methoxy-4-(phenacylsulfanylmethyl)chromen-2-one
CID 52947596
7-Methoxy-4-[[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethyl]chromen-2-one
CID 52948807
[3-methoxy-4-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl] thiophene-2-carboxylate
CID 177371060
[3-(3-Fluorobenzoyl)oxyphenyl] 3-fluorobenzoate
CID 4645167
4-[3-(4-Trifluoromethanesulfonyl-phenoxy)-phenoxy]-benzoic acid
CID 9845963
2-{[3-Hydroxy-5-(Octyloxy)benzyl]sulfanyl}benzoic Acid
CID 121595976

Frequently Asked Questions

What is the IUPAC name of [3-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate?
The IUPAC name of [3-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate (CID 91711879) is [3-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate.
What is the SMILES notation for [3-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate?
The canonical SMILES for [3-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate is O=C(CSc1ccccc1)Oc1cccc(OC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of [3-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate?
The InChIKey is JZEGSVKAZGLUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FO4S/c22-16-11-9-15(10-12-16)21(24)26-18-6-4-5-17(13-18)25-20(23)14-27-19-7-2-1-3-8-19/h1-13H,14H2.
What are the key properties of [3-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate?
[3-(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 [3-(2-phenylsulfanylacetyl)oxyphenyl] 4-fluorobenzoate is sourced from PubChem (CID 91711879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).