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

C12H15F4O3S- — CID 59850789

IUPAC2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H16F4O3S/c13-11(14,12(15,16)20(17,18)19)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2,(H,17,18,19)/p-1
InChIKeyHUNWOJJCOWMJHA-UHFFFAOYSA-M
MW315.31 g/mol
LogP2.98
Rot. Bonds3

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

2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 59850789) has the molecular formula C12H15F4O3S- and a molecular weight of 315.31 g/mol. Its IUPAC name is 2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate
PubChem CID59850789
Molecular FormulaC12H15F4O3S-
Molecular Weight315.31 g/mol
Exact Mass315.07
IUPAC Name2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H16F4O3S/c13-11(14,12(15,16)20(17,18)19)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2,(H,17,18,19)/p-1
InChIKeyHUNWOJJCOWMJHA-UHFFFAOYSA-M
XLogP2.98
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 ≤ 52.98
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

1-Adamantyl(difluoro)methanesulfonic acid
CID 23082464
2-(1-Adamantyl)-1,1-difluoroethanesulfonic acid
CID 23082466
2-(1-Adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 23082493
Sodium 2-(adamantan-1-yl)-1,1-difluoroethane-1-sulfonate
CID 59471130
2-(1-Adamantyl)-1,1-difluoroethanesulfonate
CID 59471131
1-Adamantyl(difluoro)methanesulfonate
CID 59660378
2-(2-Adamantyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 59850818
Sodium 2-(adamantan-1-yl)-1,1-difluoroethane-1-sulfinate
CID 68787320
2-(1-Adamantyl)-1,1-difluoroethanesulfinic acid
CID 68787321
3-(1-Adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 88575540
2-(3-Cyclopropyl-1-adamantyl)-1,1-difluoroethanesulfonic acid
CID 88917244
Sodium 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonate
CID 89236166

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of 2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate (CID 59850789) is 2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for 2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for 2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is HUNWOJJCOWMJHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16F4O3S/c13-11(14,12(15,16)20(17,18)19)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2,(H,17,18,19)/p-1.
What are the key properties of 2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate?
2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 315.31 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 59850789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).