benzyl 4-(4-fluorophenyl)sulfonyloxybenzoate

C20H15FO5S — CID 4554281

IUPACbenzyl 4-(4-fluorophenyl)sulfonyloxybenzoate
SMILESO=C(OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H15FO5S/c21-17-8-12-19(13-9-17)27(23,24)26-18-10-6-16(7-11-18)20(22)25-14-15-4-2-1-3-5-15/h1-13H,14H2
InChIKeyYTZFJAYOQJBOQM-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.95
Rot. Bonds6

About benzyl 4-(4-fluorophenyl)sulfonyloxybenzoate

benzyl 4-(4-fluorophenyl)sulfonyloxybenzoate (PubChem CID 4554281) has the molecular formula C20H15FO5S and a molecular weight of 386.40 g/mol. Its IUPAC name is benzyl 4-(4-fluorophenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Namebenzyl 4-(4-fluorophenyl)sulfonyloxybenzoate
PubChem CID4554281
Molecular FormulaC20H15FO5S
Molecular Weight386.40 g/mol
Exact Mass386.06
IUPAC Namebenzyl 4-(4-fluorophenyl)sulfonyloxybenzoate
SMILESO=C(OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H15FO5S/c21-17-8-12-19(13-9-17)27(23,24)26-18-10-6-16(7-11-18)20(22)25-14-15-4-2-1-3-5-15/h1-13H,14H2
InChIKeyYTZFJAYOQJBOQM-UHFFFAOYSA-N
XLogP3.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-fluorophenyl)sulfonyloxybenzoate?
The IUPAC name of benzyl 4-(4-fluorophenyl)sulfonyloxybenzoate (CID 4554281) is benzyl 4-(4-fluorophenyl)sulfonyloxybenzoate.
What is the SMILES notation for benzyl 4-(4-fluorophenyl)sulfonyloxybenzoate?
The canonical SMILES for benzyl 4-(4-fluorophenyl)sulfonyloxybenzoate is O=C(OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of benzyl 4-(4-fluorophenyl)sulfonyloxybenzoate?
The InChIKey is YTZFJAYOQJBOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FO5S/c21-17-8-12-19(13-9-17)27(23,24)26-18-10-6-16(7-11-18)20(22)25-14-15-4-2-1-3-5-15/h1-13H,14H2.
What are the key properties of benzyl 4-(4-fluorophenyl)sulfonyloxybenzoate?
benzyl 4-(4-fluorophenyl)sulfonyloxybenzoate has a molecular weight of 386.40 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-fluorophenyl)sulfonyloxybenzoate is sourced from PubChem (CID 4554281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).