1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate

C13H17F2O5S- — CID 140741729

IUPAC1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate
SMILESO=C(CC(F)(F)S(=O)(=O)[O-])OC1CC2CC1C1CCCC21
InChIInChI=1S/C13H18F2O5S/c14-13(15,21(17,18)19)6-12(16)20-11-5-7-4-10(11)9-3-1-2-8(7)9/h7-11H,1-6H2,(H,17,18,19)/p-1
InChIKeyXYVBNYUKLQWBAQ-UHFFFAOYSA-M
MW323.34 g/mol
LogP1.88
Rot. Bonds4

About 1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate

1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate (PubChem CID 140741729) has the molecular formula C13H17F2O5S- and a molecular weight of 323.34 g/mol. Its IUPAC name is 1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate
PubChem CID140741729
Molecular FormulaC13H17F2O5S-
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC Name1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate
SMILESO=C(CC(F)(F)S(=O)(=O)[O-])OC1CC2CC1C1CCCC21
InChIInChI=1S/C13H18F2O5S/c14-13(15,21(17,18)19)6-12(16)20-11-5-7-4-10(11)9-3-1-2-8(7)9/h7-11H,1-6H2,(H,17,18,19)/p-1
InChIKeyXYVBNYUKLQWBAQ-UHFFFAOYSA-M
XLogP1.88
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.88
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 1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate?
The IUPAC name of 1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate (CID 140741729) is 1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate is O=C(CC(F)(F)S(=O)(=O)[O-])OC1CC2CC1C1CCCC21.
What is the InChIKey of 1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate?
The InChIKey is XYVBNYUKLQWBAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18F2O5S/c14-13(15,21(17,18)19)6-12(16)20-11-5-7-4-10(11)9-3-1-2-8(7)9/h7-11H,1-6H2,(H,17,18,19)/p-1.
What are the key properties of 1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate?
1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate has a molecular weight of 323.34 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonate is sourced from PubChem (CID 140741729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).