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

C10H14F2O5S — CID 59001916

IUPAC2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
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)
InChIKeyCOGGSHGEOXKLQV-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.45
Rot. Bonds4

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

2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 59001916) has the molecular formula C10H14F2O5S and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID59001916
Molecular FormulaC10H14F2O5S
Molecular Weight284.28 g/mol
Exact Mass284.05
IUPAC Name2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
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)
InChIKeyCOGGSHGEOXKLQV-UHFFFAOYSA-N
XLogP1.45
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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)oxyethanesulfonic acid
CID 57896031
3-(2,2-Difluoro-2-sulfoethoxy)carbonylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 57896047
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-[2-(Bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid
CID 58091877

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid (CID 59001916) is 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid 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-oxoethanesulfonic acid?
The InChIKey is COGGSHGEOXKLQV-UHFFFAOYSA-N. 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).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 284.28 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 59001916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).