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

C13H19F3O3S — CID 129070067

IUPAC3-(2-adamantyl)-1,1,2-trifluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)CC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H19F3O3S/c14-12(13(15,16)20(17,18)19)6-11-9-2-7-1-8(4-9)5-10(11)3-7/h7-12H,1-6H2,(H,17,18,19)
InChIKeyLMBAVYJEFCYZNL-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.27
Rot. Bonds4

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

3-(2-adamantyl)-1,1,2-trifluoropropane-1-sulfonic acid (PubChem CID 129070067) has the molecular formula C13H19F3O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-(2-adamantyl)-1,1,2-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-adamantyl)-1,1,2-trifluoropropane-1-sulfonic acid
PubChem CID129070067
Molecular FormulaC13H19F3O3S
Molecular Weight312.35 g/mol
Exact Mass312.10
IUPAC Name3-(2-adamantyl)-1,1,2-trifluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)CC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H19F3O3S/c14-12(13(15,16)20(17,18)19)6-11-9-2-7-1-8(4-9)5-10(11)3-7/h7-12H,1-6H2,(H,17,18,19)
InChIKeyLMBAVYJEFCYZNL-UHFFFAOYSA-N
XLogP3.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-adamantyl)-1,1,2-trifluoropropane-1-sulfonic acid?
The IUPAC name of 3-(2-adamantyl)-1,1,2-trifluoropropane-1-sulfonic acid (CID 129070067) is 3-(2-adamantyl)-1,1,2-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(2-adamantyl)-1,1,2-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(2-adamantyl)-1,1,2-trifluoropropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)CC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-(2-adamantyl)-1,1,2-trifluoropropane-1-sulfonic acid?
The InChIKey is LMBAVYJEFCYZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O3S/c14-12(13(15,16)20(17,18)19)6-11-9-2-7-1-8(4-9)5-10(11)3-7/h7-12H,1-6H2,(H,17,18,19).
What are the key properties of 3-(2-adamantyl)-1,1,2-trifluoropropane-1-sulfonic acid?
3-(2-adamantyl)-1,1,2-trifluoropropane-1-sulfonic acid has a molecular weight of 312.35 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-adamantyl)-1,1,2-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 129070067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).