3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C13H16F6O3S — CID 88575540

IUPAC3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
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)
InChIKeyXWMOBGTWANDRSV-UHFFFAOYSA-N
MW366.32 g/mol
LogP3.95
Rot. Bonds4

About 3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 88575540) has the molecular formula C13H16F6O3S and a molecular weight of 366.32 g/mol. Its IUPAC name is 3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID88575540
Molecular FormulaC13H16F6O3S
Molecular Weight366.32 g/mol
Exact Mass366.07
IUPAC Name3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
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)
InChIKeyXWMOBGTWANDRSV-UHFFFAOYSA-N
XLogP3.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 88575540) is 3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid 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-sulfonic acid?
The InChIKey is XWMOBGTWANDRSV-UHFFFAOYSA-N. 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).
What are the key properties of 3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 366.32 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 88575540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).