[3-(benzenesulfonyloxy)-1,4-difluorobutan-2-yl] benzenesulfonate

C16H16F2O6S2 — CID 89439502

IUPAC[3-(benzenesulfonyloxy)-1,4-difluorobutan-2-yl] benzenesulfonate
SMILESO=S(=O)(OC(CF)C(CF)OS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16F2O6S2/c17-11-15(23-25(19,20)13-7-3-1-4-8-13)16(12-18)24-26(21,22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKeyWZERXEPNWMATHA-UHFFFAOYSA-N
MW406.43 g/mol
LogP2.47
Rot. Bonds9

About [3-(benzenesulfonyloxy)-1,4-difluorobutan-2-yl] benzenesulfonate

[3-(benzenesulfonyloxy)-1,4-difluorobutan-2-yl] benzenesulfonate (PubChem CID 89439502) has the molecular formula C16H16F2O6S2 and a molecular weight of 406.43 g/mol. Its IUPAC name is [3-(benzenesulfonyloxy)-1,4-difluorobutan-2-yl] benzenesulfonate.

Molecular Properties

Compound Name[3-(benzenesulfonyloxy)-1,4-difluorobutan-2-yl] benzenesulfonate
PubChem CID89439502
Molecular FormulaC16H16F2O6S2
Molecular Weight406.43 g/mol
Exact Mass406.04
IUPAC Name[3-(benzenesulfonyloxy)-1,4-difluorobutan-2-yl] benzenesulfonate
SMILESO=S(=O)(OC(CF)C(CF)OS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16F2O6S2/c17-11-15(23-25(19,20)13-7-3-1-4-8-13)16(12-18)24-26(21,22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKeyWZERXEPNWMATHA-UHFFFAOYSA-N
XLogP2.47
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [3-(benzenesulfonyloxy)-1,4-difluorobutan-2-yl] benzenesulfonate?
The IUPAC name of [3-(benzenesulfonyloxy)-1,4-difluorobutan-2-yl] benzenesulfonate (CID 89439502) is [3-(benzenesulfonyloxy)-1,4-difluorobutan-2-yl] benzenesulfonate.
What is the SMILES notation for [3-(benzenesulfonyloxy)-1,4-difluorobutan-2-yl] benzenesulfonate?
The canonical SMILES for [3-(benzenesulfonyloxy)-1,4-difluorobutan-2-yl] benzenesulfonate is O=S(=O)(OC(CF)C(CF)OS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [3-(benzenesulfonyloxy)-1,4-difluorobutan-2-yl] benzenesulfonate?
The InChIKey is WZERXEPNWMATHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2O6S2/c17-11-15(23-25(19,20)13-7-3-1-4-8-13)16(12-18)24-26(21,22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2.
What are the key properties of [3-(benzenesulfonyloxy)-1,4-difluorobutan-2-yl] benzenesulfonate?
[3-(benzenesulfonyloxy)-1,4-difluorobutan-2-yl] benzenesulfonate has a molecular weight of 406.43 g/mol, XLogP of 2.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyloxy)-1,4-difluorobutan-2-yl] benzenesulfonate is sourced from PubChem (CID 89439502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).