2-(3,8-dioxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)-1,1-difluoroethanesulfonate

C9H9F2O7S- — CID 164777716

IUPAC2-(3,8-dioxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)-1,1-difluoroethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C1CC2OC1C1OC21
InChIInChI=1S/C9H10F2O7S/c10-9(11,19(13,14)15)2-16-8(12)3-1-4-6-7(18-6)5(3)17-4/h3-7H,1-2H2,(H,13,14,15)/p-1
InChIKeyHCXRZRRPOUAEOH-UHFFFAOYSA-M
MW299.23 g/mol
LogP-0.78
Rot. Bonds4

About 2-(3,8-dioxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)-1,1-difluoroethanesulfonate

2-(3,8-dioxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)-1,1-difluoroethanesulfonate (PubChem CID 164777716) has the molecular formula C9H9F2O7S- and a molecular weight of 299.23 g/mol. Its IUPAC name is 2-(3,8-dioxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-(3,8-dioxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)-1,1-difluoroethanesulfonate
PubChem CID164777716
Molecular FormulaC9H9F2O7S-
Molecular Weight299.23 g/mol
Exact Mass299.00
IUPAC Name2-(3,8-dioxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)-1,1-difluoroethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C1CC2OC1C1OC21
InChIInChI=1S/C9H10F2O7S/c10-9(11,19(13,14)15)2-16-8(12)3-1-4-6-7(18-6)5(3)17-4/h3-7H,1-2H2,(H,13,14,15)/p-1
InChIKeyHCXRZRRPOUAEOH-UHFFFAOYSA-M
XLogP-0.78
TPSA105.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(3,8-dioxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)-1,1-difluoroethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

1,1-Difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate
CID 57611508
1,1-Difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonic acid
CID 57611509
Sodium 1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate
CID 57611514
5-(2,2-Difluoro-2-sulfoacetyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 88877640
2-(3,8-Dioxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 89799240
2-(3,8-Dioxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)-1,1-difluoroethanesulfonic acid
CID 89799243
1,1-Difluoro-2-[5-(oxiran-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonic acid
CID 89799277
1,1,3,3,3-Pentafluoro-2-[5-(oxiran-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
CID 89799279
1,1-Difluoro-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonic acid
CID 118153121
1,1-difluoro-2-oxo-2-[[(3R)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid
CID 118406238
1,1-Difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfinic acid
CID 131970481
1,1-Difluoro-2-oxo-2-[(5-oxo-4,9-dioxatricyclo[4.3.0.03,8]nonan-3-yl)oxy]ethanesulfonic acid
CID 134275891

Frequently Asked Questions

What is the IUPAC name of 2-(3,8-dioxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)-1,1-difluoroethanesulfonate?
The IUPAC name of 2-(3,8-dioxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)-1,1-difluoroethanesulfonate (CID 164777716) is 2-(3,8-dioxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-(3,8-dioxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-(3,8-dioxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)-1,1-difluoroethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])C1CC2OC1C1OC21.
What is the InChIKey of 2-(3,8-dioxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)-1,1-difluoroethanesulfonate?
The InChIKey is HCXRZRRPOUAEOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10F2O7S/c10-9(11,19(13,14)15)2-16-8(12)3-1-4-6-7(18-6)5(3)17-4/h3-7H,1-2H2,(H,13,14,15)/p-1.
What are the key properties of 2-(3,8-dioxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)-1,1-difluoroethanesulfonate?
2-(3,8-dioxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)-1,1-difluoroethanesulfonate has a molecular weight of 299.23 g/mol, XLogP of -0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,8-dioxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)-1,1-difluoroethanesulfonate is sourced from PubChem (CID 164777716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).