3-(4-fluorophenyl)sulfonyloxybutan-2-yl 4-fluorobenzenesulfonate

C16H16F2O6S2 — CID 89440333

IUPAC3-(4-fluorophenyl)sulfonyloxybutan-2-yl 4-fluorobenzenesulfonate
SMILESCC(OS(=O)(=O)c1ccc(F)cc1)C(C)OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H16F2O6S2/c1-11(23-25(19,20)15-7-3-13(17)4-8-15)12(2)24-26(21,22)16-9-5-14(18)6-10-16/h3-12H,1-2H3
InChIKeySFRBSMGTKSXBMZ-UHFFFAOYSA-N
MW406.43 g/mol
LogP2.85
Rot. Bonds7

About 3-(4-fluorophenyl)sulfonyloxybutan-2-yl 4-fluorobenzenesulfonate

3-(4-fluorophenyl)sulfonyloxybutan-2-yl 4-fluorobenzenesulfonate (PubChem CID 89440333) has the molecular formula C16H16F2O6S2 and a molecular weight of 406.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyloxybutan-2-yl 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfonyloxybutan-2-yl 4-fluorobenzenesulfonate
PubChem CID89440333
Molecular FormulaC16H16F2O6S2
Molecular Weight406.43 g/mol
Exact Mass406.04
IUPAC Name3-(4-fluorophenyl)sulfonyloxybutan-2-yl 4-fluorobenzenesulfonate
SMILESCC(OS(=O)(=O)c1ccc(F)cc1)C(C)OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H16F2O6S2/c1-11(23-25(19,20)15-7-3-13(17)4-8-15)12(2)24-26(21,22)16-9-5-14(18)6-10-16/h3-12H,1-2H3
InChIKeySFRBSMGTKSXBMZ-UHFFFAOYSA-N
XLogP2.85
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.85
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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Related Compounds

3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate
CID 89439343
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
ethyl 4-fluorobenzenesulfonate
CID 15066302
[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
CID 13261107
[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate
CID 102065222
1-fluoro-4-[(1S)-1-(4-fluorophenyl)sulfonylethyl]benzene
CID 139197599
[3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate
CID 89440454
(1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10014766
(3,4-dimethyl-2,5-dioxopyrrol-1-yl) 4-fluorobenzenesulfonate
CID 20671175
(4-fluorophenyl)sulfonylmethyl 4-fluorobenzenesulfonate
CID 59087607
(2R)-2-(4-fluorophenyl)sulfonylpropanoic acid
CID 28753557
1-(4-fluorophenyl)ethyl methanesulfonate
CID 23188672

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfonyloxybutan-2-yl 4-fluorobenzenesulfonate?
The IUPAC name of 3-(4-fluorophenyl)sulfonyloxybutan-2-yl 4-fluorobenzenesulfonate (CID 89440333) is 3-(4-fluorophenyl)sulfonyloxybutan-2-yl 4-fluorobenzenesulfonate.
What is the SMILES notation for 3-(4-fluorophenyl)sulfonyloxybutan-2-yl 4-fluorobenzenesulfonate?
The canonical SMILES for 3-(4-fluorophenyl)sulfonyloxybutan-2-yl 4-fluorobenzenesulfonate is CC(OS(=O)(=O)c1ccc(F)cc1)C(C)OS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)sulfonyloxybutan-2-yl 4-fluorobenzenesulfonate?
The InChIKey is SFRBSMGTKSXBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2O6S2/c1-11(23-25(19,20)15-7-3-13(17)4-8-15)12(2)24-26(21,22)16-9-5-14(18)6-10-16/h3-12H,1-2H3.
What are the key properties of 3-(4-fluorophenyl)sulfonyloxybutan-2-yl 4-fluorobenzenesulfonate?
3-(4-fluorophenyl)sulfonyloxybutan-2-yl 4-fluorobenzenesulfonate has a molecular weight of 406.43 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfonyloxybutan-2-yl 4-fluorobenzenesulfonate is sourced from PubChem (CID 89440333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).