methyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate

C13H20F2O3S — CID 118358656

IUPACmethyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate
SMILESCOS(=O)(=O)C(F)(F)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20F2O3S/c1-18-19(16,17)13(14,15)8-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-8H2,1H3
InChIKeyQXCDKKQGVJDPQP-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.16
Rot. Bonds4

About methyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate

methyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate (PubChem CID 118358656) has the molecular formula C13H20F2O3S and a molecular weight of 294.36 g/mol. Its IUPAC name is methyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Namemethyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate
PubChem CID118358656
Molecular FormulaC13H20F2O3S
Molecular Weight294.36 g/mol
Exact Mass294.11
IUPAC Namemethyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate
SMILESCOS(=O)(=O)C(F)(F)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20F2O3S/c1-18-19(16,17)13(14,15)8-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-8H2,1H3
InChIKeyQXCDKKQGVJDPQP-UHFFFAOYSA-N
XLogP3.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate?
The IUPAC name of methyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate (CID 118358656) is methyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate.
What is the SMILES notation for methyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate?
The canonical SMILES for methyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate is COS(=O)(=O)C(F)(F)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate?
The InChIKey is QXCDKKQGVJDPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2O3S/c1-18-19(16,17)13(14,15)8-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-8H2,1H3.
What are the key properties of methyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate?
methyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate has a molecular weight of 294.36 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-adamantyl)-1,1-difluoroethanesulfonate is sourced from PubChem (CID 118358656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).