[2-(4-fluorophenyl)sulfonyloxy-5-oxopentyl] 4-methylbenzoate

C19H19FO6S — CID 144931051

IUPAC[2-(4-fluorophenyl)sulfonyloxy-5-oxopentyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(CCC=O)OS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H19FO6S/c1-14-4-6-15(7-5-14)19(22)25-13-17(3-2-12-21)26-27(23,24)18-10-8-16(20)9-11-18/h4-12,17H,2-3,13H2,1H3
InChIKeyAFYACHWFPCSXLV-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.04
Rot. Bonds9

About [2-(4-fluorophenyl)sulfonyloxy-5-oxopentyl] 4-methylbenzoate

[2-(4-fluorophenyl)sulfonyloxy-5-oxopentyl] 4-methylbenzoate (PubChem CID 144931051) has the molecular formula C19H19FO6S and a molecular weight of 394.42 g/mol. Its IUPAC name is [2-(4-fluorophenyl)sulfonyloxy-5-oxopentyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)sulfonyloxy-5-oxopentyl] 4-methylbenzoate
PubChem CID144931051
Molecular FormulaC19H19FO6S
Molecular Weight394.42 g/mol
Exact Mass394.09
IUPAC Name[2-(4-fluorophenyl)sulfonyloxy-5-oxopentyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(CCC=O)OS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H19FO6S/c1-14-4-6-15(7-5-14)19(22)25-13-17(3-2-12-21)26-27(23,24)18-10-8-16(20)9-11-18/h4-12,17H,2-3,13H2,1H3
InChIKeyAFYACHWFPCSXLV-UHFFFAOYSA-N
XLogP3.04
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate
CID 118337673
[(2S)-5-imino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate
CID 118337662
[(2S)-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate
CID 140755899
[(2S)-5-methoxyimino-2-methylsulfonyloxypentyl] 4-phenylbenzoate;[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate
CID 159971588
ethyl 3-iodo-4-[(2S)-2-(4-methylphenyl)sulfonyloxyhexoxy]benzoate
CID 101184663
[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 10757322
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
[3-(4-fluorobenzoyl)oxy-2-hydroxypropyl] 4-fluorobenzoate
CID 19753341
2-oxoethyl 4-methylbenzoate
CID 58288903
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
[4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate
CID 54379511
3-(4-fluorophenyl)sulfonyloxybutan-2-yl 4-fluorobenzenesulfonate
CID 89440333

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)sulfonyloxy-5-oxopentyl] 4-methylbenzoate?
The IUPAC name of [2-(4-fluorophenyl)sulfonyloxy-5-oxopentyl] 4-methylbenzoate (CID 144931051) is [2-(4-fluorophenyl)sulfonyloxy-5-oxopentyl] 4-methylbenzoate.
What is the SMILES notation for [2-(4-fluorophenyl)sulfonyloxy-5-oxopentyl] 4-methylbenzoate?
The canonical SMILES for [2-(4-fluorophenyl)sulfonyloxy-5-oxopentyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(CCC=O)OS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [2-(4-fluorophenyl)sulfonyloxy-5-oxopentyl] 4-methylbenzoate?
The InChIKey is AFYACHWFPCSXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO6S/c1-14-4-6-15(7-5-14)19(22)25-13-17(3-2-12-21)26-27(23,24)18-10-8-16(20)9-11-18/h4-12,17H,2-3,13H2,1H3.
What are the key properties of [2-(4-fluorophenyl)sulfonyloxy-5-oxopentyl] 4-methylbenzoate?
[2-(4-fluorophenyl)sulfonyloxy-5-oxopentyl] 4-methylbenzoate has a molecular weight of 394.42 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)sulfonyloxy-5-oxopentyl] 4-methylbenzoate is sourced from PubChem (CID 144931051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).