2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid

C12H16F2O7S — CID 58091877

IUPAC2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid
SMILESO=C(COC(=O)C1CC2CCC1C2)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H16F2O7S/c13-12(14,22(17,18)19)6-21-10(15)5-20-11(16)9-4-7-1-2-8(9)3-7/h7-9H,1-6H2,(H,17,18,19)
InChIKeyHIUDUVJYEGVJJN-UHFFFAOYSA-N
MW342.32 g/mol
LogP0.99
Rot. Bonds6

About 2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid

2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 58091877) has the molecular formula C12H16F2O7S and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid
PubChem CID58091877
Molecular FormulaC12H16F2O7S
Molecular Weight342.32 g/mol
Exact Mass342.06
IUPAC Name2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid
SMILESO=C(COC(=O)C1CC2CCC1C2)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H16F2O7S/c13-12(14,22(17,18)19)6-21-10(15)5-20-11(16)9-4-7-1-2-8(9)3-7/h7-9H,1-6H2,(H,17,18,19)
InChIKeyHIUDUVJYEGVJJN-UHFFFAOYSA-N
XLogP0.99
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
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
2-[2-(Bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091844
1,1,3,3,3-Pentafluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxypropane-1-sulfonic acid
CID 58091847
1,1-Difluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxyethanesulfonic acid
CID 58091860
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]heptane-2-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid (CID 58091877) is 2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid is O=C(COC(=O)C1CC2CCC1C2)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is HIUDUVJYEGVJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O7S/c13-12(14,22(17,18)19)6-21-10(15)5-20-11(16)9-4-7-1-2-8(9)3-7/h7-9H,1-6H2,(H,17,18,19).
What are the key properties of 2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid?
2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 342.32 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 58091877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).