2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate

C10H13F2O5S- — CID 59660381

IUPAC2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(OCC1CC2CCC1C2)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C10H14F2O5S/c11-10(12,18(14,15)16)9(13)17-5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H,14,15,16)/p-1
InChIKeyCOGGSHGEOXKLQV-UHFFFAOYSA-M
MW283.27 g/mol
LogP1.10
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate

2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 59660381) has the molecular formula C10H13F2O5S- and a molecular weight of 283.27 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate
PubChem CID59660381
Molecular FormulaC10H13F2O5S-
Molecular Weight283.27 g/mol
Exact Mass283.05
IUPAC Name2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(OCC1CC2CCC1C2)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C10H14F2O5S/c11-10(12,18(14,15)16)9(13)17-5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H,14,15,16)/p-1
InChIKeyCOGGSHGEOXKLQV-UHFFFAOYSA-M
XLogP1.10
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate with MolForge

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Related Compounds

4-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 57793647
4-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 57793648
[3-(Hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57797327
Sodium;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonate
CID 57872248
2-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid
CID 57872249
Sodium;2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1-difluoroethanesulfonate
CID 57872255
2-[2-(2-Bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1-difluoroethanesulfonic acid
CID 57872256
1,1-Difluoro-2-(3-methoxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonate
CID 57896030
1,1-Difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonate
CID 58021610
1,1-Difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonic acid
CID 58021611
2-Bicyclo[2.2.1]heptanylmethyl 2,2-difluoroacetate
CID 58225704
2-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonate
CID 58372274

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate (CID 59660381) is 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate is O=C(OCC1CC2CCC1C2)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is COGGSHGEOXKLQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14F2O5S/c11-10(12,18(14,15)16)9(13)17-5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H,14,15,16)/p-1.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate?
2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 283.27 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 59660381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).