2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate

C12H15F4O3S- — CID 59850818

IUPAC2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H16F4O3S/c13-11(14,12(15,16)20(17,18)19)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2,(H,17,18,19)/p-1
InChIKeyVZPWXICCZIIIHT-UHFFFAOYSA-M
MW315.31 g/mol
LogP2.83
Rot. Bonds3

About 2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate

2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 59850818) has the molecular formula C12H15F4O3S- and a molecular weight of 315.31 g/mol. Its IUPAC name is 2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate
PubChem CID59850818
Molecular FormulaC12H15F4O3S-
Molecular Weight315.31 g/mol
Exact Mass315.07
IUPAC Name2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H16F4O3S/c13-11(14,12(15,16)20(17,18)19)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2,(H,17,18,19)/p-1
InChIKeyVZPWXICCZIIIHT-UHFFFAOYSA-M
XLogP2.83
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 23082468
2-Adamantyl(difluoro)methanesulfonic acid
CID 23082500
2-(2-Adamantyl)-1,1-difluoroethanesulfonic acid
CID 23082524
2-(1-Adamantyl)-1,1-difluoroethanesulfonate
CID 59471131
1-Adamantyl(difluoro)methanesulfonate
CID 59660378
2-(1-Adamantyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 59850789
1-(Trifluoromethylsulfonylsulfanyl)adamantane
CID 91129788
3-(2-Adamantyl)-2,2-difluoropropane-1-sulfonic acid
CID 129061610
3-(2-Adamantyl)-1,1,2-trifluoropropane-1-sulfonic acid
CID 129070067
3-(2-Adamantyl)-1,1,2,2-tetrafluoropropane-1-sulfonic acid
CID 129070071
3-(2-Adamantyl)-1,1-difluoropropane-1-sulfonic acid
CID 129070522
3-(1-Adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 140732289

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of 2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate (CID 59850818) is 2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for 2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for 2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is VZPWXICCZIIIHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16F4O3S/c13-11(14,12(15,16)20(17,18)19)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2,(H,17,18,19)/p-1.
What are the key properties of 2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate?
2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 315.31 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 59850818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).