[3-[(4-fluorophenyl)sulfanyloxymethyl]phenyl] 2-acetyloxybenzoate

C22H17FO5S — CID 144599854

IUPAC[3-[(4-fluorophenyl)sulfanyloxymethyl]phenyl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)Oc1cccc(COSc2ccc(F)cc2)c1
InChIInChI=1S/C22H17FO5S/c1-15(24)27-21-8-3-2-7-20(21)22(25)28-18-6-4-5-16(13-18)14-26-29-19-11-9-17(23)10-12-19/h2-13H,14H2,1H3
InChIKeyBCNAVAJFEIYAIK-UHFFFAOYSA-N
MW412.44 g/mol
LogP5.19
Rot. Bonds7

About [3-[(4-fluorophenyl)sulfanyloxymethyl]phenyl] 2-acetyloxybenzoate

[3-[(4-fluorophenyl)sulfanyloxymethyl]phenyl] 2-acetyloxybenzoate (PubChem CID 144599854) has the molecular formula C22H17FO5S and a molecular weight of 412.44 g/mol. Its IUPAC name is [3-[(4-fluorophenyl)sulfanyloxymethyl]phenyl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[3-[(4-fluorophenyl)sulfanyloxymethyl]phenyl] 2-acetyloxybenzoate
PubChem CID144599854
Molecular FormulaC22H17FO5S
Molecular Weight412.44 g/mol
Exact Mass412.08
IUPAC Name[3-[(4-fluorophenyl)sulfanyloxymethyl]phenyl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)Oc1cccc(COSc2ccc(F)cc2)c1
InChIInChI=1S/C22H17FO5S/c1-15(24)27-21-8-3-2-7-20(21)22(25)28-18-6-4-5-16(13-18)14-26-29-19-11-9-17(23)10-12-19/h2-13H,14H2,1H3
InChIKeyBCNAVAJFEIYAIK-UHFFFAOYSA-N
XLogP5.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate
CID 57485100
[3-(nitrooxymethyl)phenyl] 2-methoxybenzoate
CID 144902850
[4-(chloromethyl)phenyl] 2-acetyloxybenzoate
CID 10859700
(4-fluorophenyl) 2-(3-acetyloxyphenyl)acetate
CID 129162561
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
[2-[(dihydroxyamino)oxymethyl]phenyl] 2-acetyloxybenzoate
CID 89125455
[3-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl] 2-acetyloxybenzoate
CID 141209141
[3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate
CID 118227225
[4-(nitrooxymethyl)phenyl] 2-acetyloxy-5-fluorobenzoate
CID 122461915
(3-acetyl-1-benzyl-2-methylindol-5-yl) 2-acetyloxybenzoate
CID 1353855
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732

Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenyl)sulfanyloxymethyl]phenyl] 2-acetyloxybenzoate?
The IUPAC name of [3-[(4-fluorophenyl)sulfanyloxymethyl]phenyl] 2-acetyloxybenzoate (CID 144599854) is [3-[(4-fluorophenyl)sulfanyloxymethyl]phenyl] 2-acetyloxybenzoate.
What is the SMILES notation for [3-[(4-fluorophenyl)sulfanyloxymethyl]phenyl] 2-acetyloxybenzoate?
The canonical SMILES for [3-[(4-fluorophenyl)sulfanyloxymethyl]phenyl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)Oc1cccc(COSc2ccc(F)cc2)c1.
What is the InChIKey of [3-[(4-fluorophenyl)sulfanyloxymethyl]phenyl] 2-acetyloxybenzoate?
The InChIKey is BCNAVAJFEIYAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FO5S/c1-15(24)27-21-8-3-2-7-20(21)22(25)28-18-6-4-5-16(13-18)14-26-29-19-11-9-17(23)10-12-19/h2-13H,14H2,1H3.
What are the key properties of [3-[(4-fluorophenyl)sulfanyloxymethyl]phenyl] 2-acetyloxybenzoate?
[3-[(4-fluorophenyl)sulfanyloxymethyl]phenyl] 2-acetyloxybenzoate has a molecular weight of 412.44 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenyl)sulfanyloxymethyl]phenyl] 2-acetyloxybenzoate is sourced from PubChem (CID 144599854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).