[5-(2,4-difluorophenyl)-5-propyloxolan-3-yl] benzenesulfonate

C19H20F2O4S — CID 59360115

IUPAC[5-(2,4-difluorophenyl)-5-propyloxolan-3-yl] benzenesulfonate
SMILESCCCC1(c2ccc(F)cc2F)CC(OS(=O)(=O)c2ccccc2)CO1
InChIInChI=1S/C19H20F2O4S/c1-2-10-19(17-9-8-14(20)11-18(17)21)12-15(13-24-19)25-26(22,23)16-6-4-3-5-7-16/h3-9,11,15H,2,10,12-13H2,1H3
InChIKeyBVAAFHINRXLPON-UHFFFAOYSA-N
MW382.43 g/mol
LogP4.15
Rot. Bonds6

About [5-(2,4-difluorophenyl)-5-propyloxolan-3-yl] benzenesulfonate

[5-(2,4-difluorophenyl)-5-propyloxolan-3-yl] benzenesulfonate (PubChem CID 59360115) has the molecular formula C19H20F2O4S and a molecular weight of 382.43 g/mol. Its IUPAC name is [5-(2,4-difluorophenyl)-5-propyloxolan-3-yl] benzenesulfonate.

Molecular Properties

Compound Name[5-(2,4-difluorophenyl)-5-propyloxolan-3-yl] benzenesulfonate
PubChem CID59360115
Molecular FormulaC19H20F2O4S
Molecular Weight382.43 g/mol
Exact Mass382.11
IUPAC Name[5-(2,4-difluorophenyl)-5-propyloxolan-3-yl] benzenesulfonate
SMILESCCCC1(c2ccc(F)cc2F)CC(OS(=O)(=O)c2ccccc2)CO1
InChIInChI=1S/C19H20F2O4S/c1-2-10-19(17-9-8-14(20)11-18(17)21)12-15(13-24-19)25-26(22,23)16-6-4-3-5-7-16/h3-9,11,15H,2,10,12-13H2,1H3
InChIKeyBVAAFHINRXLPON-UHFFFAOYSA-N
XLogP4.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [5-(2,4-difluorophenyl)-5-propyloxolan-3-yl] benzenesulfonate?
The IUPAC name of [5-(2,4-difluorophenyl)-5-propyloxolan-3-yl] benzenesulfonate (CID 59360115) is [5-(2,4-difluorophenyl)-5-propyloxolan-3-yl] benzenesulfonate.
What is the SMILES notation for [5-(2,4-difluorophenyl)-5-propyloxolan-3-yl] benzenesulfonate?
The canonical SMILES for [5-(2,4-difluorophenyl)-5-propyloxolan-3-yl] benzenesulfonate is CCCC1(c2ccc(F)cc2F)CC(OS(=O)(=O)c2ccccc2)CO1.
What is the InChIKey of [5-(2,4-difluorophenyl)-5-propyloxolan-3-yl] benzenesulfonate?
The InChIKey is BVAAFHINRXLPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2O4S/c1-2-10-19(17-9-8-14(20)11-18(17)21)12-15(13-24-19)25-26(22,23)16-6-4-3-5-7-16/h3-9,11,15H,2,10,12-13H2,1H3.
What are the key properties of [5-(2,4-difluorophenyl)-5-propyloxolan-3-yl] benzenesulfonate?
[5-(2,4-difluorophenyl)-5-propyloxolan-3-yl] benzenesulfonate has a molecular weight of 382.43 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-difluorophenyl)-5-propyloxolan-3-yl] benzenesulfonate is sourced from PubChem (CID 59360115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).