2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonate

C10H13F2O5S- — CID 58372274

IUPAC2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C1CC2CCC1C2
InChIInChI=1S/C10H14F2O5S/c11-10(12,18(14,15)16)5-17-9(13)8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H,14,15,16)/p-1
InChIKeyOWRZRDLFNKCZAG-UHFFFAOYSA-M
MW283.27 g/mol
LogP1.10
Rot. Bonds4

About 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonate

2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonate (PubChem CID 58372274) has the molecular formula C10H13F2O5S- and a molecular weight of 283.27 g/mol. Its IUPAC name is 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonate
PubChem CID58372274
Molecular FormulaC10H13F2O5S-
Molecular Weight283.27 g/mol
Exact Mass283.05
IUPAC Name2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C1CC2CCC1C2
InChIInChI=1S/C10H14F2O5S/c11-10(12,18(14,15)16)5-17-9(13)8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H,14,15,16)/p-1
InChIKeyOWRZRDLFNKCZAG-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonate?
The IUPAC name of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonate (CID 58372274) is 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])C1CC2CCC1C2.
What is the InChIKey of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonate?
The InChIKey is OWRZRDLFNKCZAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14F2O5S/c11-10(12,18(14,15)16)5-17-9(13)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-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonate?
2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonate 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-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonate is sourced from PubChem (CID 58372274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).