[5-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate

C11H16F4O3S — CID 89137049

IUPAC[5-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate
SMILESCC(F)(F)C(F)(F)C1CC2CC1CC2OS(C)(=O)=O
InChIInChI=1S/C11H16F4O3S/c1-10(12,13)11(14,15)8-4-7-3-6(8)5-9(7)18-19(2,16)17/h6-9H,3-5H2,1-2H3
InChIKeyKSBWDQUPBACJCB-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.67
Rot. Bonds4

About [5-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate

[5-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate (PubChem CID 89137049) has the molecular formula C11H16F4O3S and a molecular weight of 304.31 g/mol. Its IUPAC name is [5-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate.

Molecular Properties

Compound Name[5-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate
PubChem CID89137049
Molecular FormulaC11H16F4O3S
Molecular Weight304.31 g/mol
Exact Mass304.08
IUPAC Name[5-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate
SMILESCC(F)(F)C(F)(F)C1CC2CC1CC2OS(C)(=O)=O
InChIInChI=1S/C11H16F4O3S/c1-10(12,13)11(14,15)8-4-7-3-6(8)5-9(7)18-19(2,16)17/h6-9H,3-5H2,1-2H3
InChIKeyKSBWDQUPBACJCB-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate?
The IUPAC name of [5-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate (CID 89137049) is [5-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate.
What is the SMILES notation for [5-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate?
The canonical SMILES for [5-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate is CC(F)(F)C(F)(F)C1CC2CC1CC2OS(C)(=O)=O.
What is the InChIKey of [5-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate?
The InChIKey is KSBWDQUPBACJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F4O3S/c1-10(12,13)11(14,15)8-4-7-3-6(8)5-9(7)18-19(2,16)17/h6-9H,3-5H2,1-2H3.
What are the key properties of [5-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate?
[5-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate has a molecular weight of 304.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate is sourced from PubChem (CID 89137049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).