4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)butoxycarbonyl difluoromethanesulfonate

C14H18F2O7S — CID 158127186

IUPAC4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)butoxycarbonyl difluoromethanesulfonate
SMILESO=C(OCCCCC1C2CC3C(=O)OC1C3C2)OS(=O)(=O)C(F)F
InChIInChI=1S/C14H18F2O7S/c15-13(16)24(19,20)23-14(18)21-4-2-1-3-8-7-5-9-10(6-7)12(17)22-11(8)9/h7-11,13H,1-6H2
InChIKeyFSIDULSEUQLJCH-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.06
Rot. Bonds7

About 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)butoxycarbonyl difluoromethanesulfonate

4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)butoxycarbonyl difluoromethanesulfonate (PubChem CID 158127186) has the molecular formula C14H18F2O7S and a molecular weight of 368.35 g/mol. Its IUPAC name is 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)butoxycarbonyl difluoromethanesulfonate.

Molecular Properties

Compound Name4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)butoxycarbonyl difluoromethanesulfonate
PubChem CID158127186
Molecular FormulaC14H18F2O7S
Molecular Weight368.35 g/mol
Exact Mass368.07
IUPAC Name4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)butoxycarbonyl difluoromethanesulfonate
SMILESO=C(OCCCCC1C2CC3C(=O)OC1C3C2)OS(=O)(=O)C(F)F
InChIInChI=1S/C14H18F2O7S/c15-13(16)24(19,20)23-14(18)21-4-2-1-3-8-7-5-9-10(6-7)12(17)22-11(8)9/h7-11,13H,1-6H2
InChIKeyFSIDULSEUQLJCH-UHFFFAOYSA-N
XLogP2.06
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)butoxycarbonyl difluoromethanesulfonate?
The IUPAC name of 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)butoxycarbonyl difluoromethanesulfonate (CID 158127186) is 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)butoxycarbonyl difluoromethanesulfonate.
What is the SMILES notation for 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)butoxycarbonyl difluoromethanesulfonate?
The canonical SMILES for 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)butoxycarbonyl difluoromethanesulfonate is O=C(OCCCCC1C2CC3C(=O)OC1C3C2)OS(=O)(=O)C(F)F.
What is the InChIKey of 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)butoxycarbonyl difluoromethanesulfonate?
The InChIKey is FSIDULSEUQLJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O7S/c15-13(16)24(19,20)23-14(18)21-4-2-1-3-8-7-5-9-10(6-7)12(17)22-11(8)9/h7-11,13H,1-6H2.
What are the key properties of 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)butoxycarbonyl difluoromethanesulfonate?
4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)butoxycarbonyl difluoromethanesulfonate has a molecular weight of 368.35 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)butoxycarbonyl difluoromethanesulfonate is sourced from PubChem (CID 158127186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).