1,1-difluoro-2-[3-(oxetan-3-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate

C15H17F2O8S- — CID 164777731

IUPAC1,1-difluoro-2-[3-(oxetan-3-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate
SMILESO=C(OCC1COC1)C1C2C=CC(C2)C1C(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C15H18F2O8S/c16-15(17,26(20,21)22)7-25-14(19)12-10-2-1-9(3-10)11(12)13(18)24-6-8-4-23-5-8/h1-2,8-12H,3-7H2,(H,20,21,22)/p-1
InChIKeyGGGZTRPUAZPOKX-UHFFFAOYSA-M
MW395.36 g/mol
LogP0.30
Rot. Bonds7

About 1,1-difluoro-2-[3-(oxetan-3-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate

1,1-difluoro-2-[3-(oxetan-3-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate (PubChem CID 164777731) has the molecular formula C15H17F2O8S- and a molecular weight of 395.36 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(oxetan-3-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[3-(oxetan-3-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate
PubChem CID164777731
Molecular FormulaC15H17F2O8S-
Molecular Weight395.36 g/mol
Exact Mass395.06
IUPAC Name1,1-difluoro-2-[3-(oxetan-3-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate
SMILESO=C(OCC1COC1)C1C2C=CC(C2)C1C(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C15H18F2O8S/c16-15(17,26(20,21)22)7-25-14(19)12-10-2-1-9(3-10)11(12)13(18)24-6-8-4-23-5-8/h1-2,8-12H,3-7H2,(H,20,21,22)/p-1
InChIKeyGGGZTRPUAZPOKX-UHFFFAOYSA-M
XLogP0.30
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate
CID 167388477
1,1-difluoro-2-(4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate
CID 140753420
bis(trifluoromethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 22172266
2-(3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyethanesulfonate
CID 58520265
2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1-difluoroethanesulfonate
CID 140875297
1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonate
CID 162462028
1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]oxyethanesulfonate
CID 164777402
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
bis(prop-2-enyl) (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98168327
bis(diethoxyphosphorylmethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 132582718
1,1-difluoro-2-[6-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]oxyethanesulfonate
CID 164777595
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 161498247

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-(oxetan-3-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[3-(oxetan-3-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate (CID 164777731) is 1,1-difluoro-2-[3-(oxetan-3-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[3-(oxetan-3-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[3-(oxetan-3-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate is O=C(OCC1COC1)C1C2C=CC(C2)C1C(=O)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-[3-(oxetan-3-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate?
The InChIKey is GGGZTRPUAZPOKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18F2O8S/c16-15(17,26(20,21)22)7-25-14(19)12-10-2-1-9(3-10)11(12)13(18)24-6-8-4-23-5-8/h1-2,8-12H,3-7H2,(H,20,21,22)/p-1.
What are the key properties of 1,1-difluoro-2-[3-(oxetan-3-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate?
1,1-difluoro-2-[3-(oxetan-3-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate has a molecular weight of 395.36 g/mol, XLogP of 0.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-(oxetan-3-ylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 164777731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).