2-adamantyl(difluoro)methanesulfonate

C11H15F2O3S- — CID 176592187

IUPAC2-adamantyl(difluoro)methanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C11H16F2O3S/c12-11(13,17(14,15)16)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2,(H,14,15,16)/p-1
InChIKeyLQJSFZXTSZBQGI-UHFFFAOYSA-M
MW265.30 g/mol
LogP2.20
Rot. Bonds2

About 2-adamantyl(difluoro)methanesulfonate

2-adamantyl(difluoro)methanesulfonate (PubChem CID 176592187) has the molecular formula C11H15F2O3S- and a molecular weight of 265.30 g/mol. Its IUPAC name is 2-adamantyl(difluoro)methanesulfonate.

Molecular Properties

Compound Name2-adamantyl(difluoro)methanesulfonate
PubChem CID176592187
Molecular FormulaC11H15F2O3S-
Molecular Weight265.30 g/mol
Exact Mass265.07
IUPAC Name2-adamantyl(difluoro)methanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C11H16F2O3S/c12-11(13,17(14,15)16)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2,(H,14,15,16)/p-1
InChIKeyLQJSFZXTSZBQGI-UHFFFAOYSA-M
XLogP2.20
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 58861636
sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 59514422
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(difluoro)methanesulfonate
CID 59660390
2-adamantyl N-(trifluoromethylsulfonyl)sulfamate
CID 122661154
2-(2-adamantyloxy)-2,2-difluoroacetate
CID 164747622
pentakis(trifluoromethanesulfonate);vanadium
CID 140617079
fluoromethanetrisulfonate
CID 59641509
scandium(3+);bis(trifluoromethanesulfonate)
CID 135121751
CID 170997250
CID 170997250
dodecakis(cerium(3+));(trifluoromethanesulfonate)
CID 173221749
dilithium;hydride;trifluoromethanesulfonate
CID 173362891
1,1-bis(2-adamantyl)ethylphosphane
CID 68580004

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl(difluoro)methanesulfonate?
The IUPAC name of 2-adamantyl(difluoro)methanesulfonate (CID 176592187) is 2-adamantyl(difluoro)methanesulfonate.
What is the SMILES notation for 2-adamantyl(difluoro)methanesulfonate?
The canonical SMILES for 2-adamantyl(difluoro)methanesulfonate is O=S(=O)([O-])C(F)(F)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantyl(difluoro)methanesulfonate?
The InChIKey is LQJSFZXTSZBQGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16F2O3S/c12-11(13,17(14,15)16)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2,(H,14,15,16)/p-1.
What are the key properties of 2-adamantyl(difluoro)methanesulfonate?
2-adamantyl(difluoro)methanesulfonate has a molecular weight of 265.30 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl(difluoro)methanesulfonate is sourced from PubChem (CID 176592187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).