3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

C13H15F6O3S- — CID 140732289

IUPAC3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H16F6O3S/c14-11(15,12(16,17)13(18,19)23(20,21)22)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2,(H,20,21,22)/p-1
InChIKeyXWMOBGTWANDRSV-UHFFFAOYSA-M
MW365.32 g/mol
LogP3.61
Rot. Bonds4

About 3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (PubChem CID 140732289) has the molecular formula C13H15F6O3S- and a molecular weight of 365.32 g/mol. Its IUPAC name is 3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.

Molecular Properties

Compound Name3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
PubChem CID140732289
Molecular FormulaC13H15F6O3S-
Molecular Weight365.32 g/mol
Exact Mass365.07
IUPAC Name3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H16F6O3S/c14-11(15,12(16,17)13(18,19)23(20,21)22)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2,(H,20,21,22)/p-1
InChIKeyXWMOBGTWANDRSV-UHFFFAOYSA-M
XLogP3.61
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 53.61
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-(1-Adamantyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 59850789
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

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The IUPAC name of 3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (CID 140732289) is 3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.
What is the SMILES notation for 3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The canonical SMILES for 3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The InChIKey is XWMOBGTWANDRSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16F6O3S/c14-11(15,12(16,17)13(18,19)23(20,21)22)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2,(H,20,21,22)/p-1.
What are the key properties of 3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate has a molecular weight of 365.32 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is sourced from PubChem (CID 140732289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).