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

C13H18F4O3S — CID 129070071

IUPAC3-(2-adamantyl)-1,1,2,2-tetrafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)CC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H18F4O3S/c14-12(15,13(16,17)21(18,19)20)6-11-9-2-7-1-8(4-9)5-10(11)3-7/h7-11H,1-6H2,(H,18,19,20)
InChIKeyMMNBIMYKFAUYEF-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.56
Rot. Bonds4

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

3-(2-adamantyl)-1,1,2,2-tetrafluoropropane-1-sulfonic acid (PubChem CID 129070071) has the molecular formula C13H18F4O3S and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-(2-adamantyl)-1,1,2,2-tetrafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-adamantyl)-1,1,2,2-tetrafluoropropane-1-sulfonic acid
PubChem CID129070071
Molecular FormulaC13H18F4O3S
Molecular Weight330.34 g/mol
Exact Mass330.09
IUPAC Name3-(2-adamantyl)-1,1,2,2-tetrafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)CC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H18F4O3S/c14-12(15,13(16,17)21(18,19)20)6-11-9-2-7-1-8(4-9)5-10(11)3-7/h7-11H,1-6H2,(H,18,19,20)
InChIKeyMMNBIMYKFAUYEF-UHFFFAOYSA-N
XLogP3.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.56
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'}

Analyze 3-(2-adamantyl)-1,1,2,2-tetrafluoropropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-adamantyl)-1,1,2,2-tetrafluoropropane-1-sulfonic acid?
The IUPAC name of 3-(2-adamantyl)-1,1,2,2-tetrafluoropropane-1-sulfonic acid (CID 129070071) is 3-(2-adamantyl)-1,1,2,2-tetrafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(2-adamantyl)-1,1,2,2-tetrafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(2-adamantyl)-1,1,2,2-tetrafluoropropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)CC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-(2-adamantyl)-1,1,2,2-tetrafluoropropane-1-sulfonic acid?
The InChIKey is MMNBIMYKFAUYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F4O3S/c14-12(15,13(16,17)21(18,19)20)6-11-9-2-7-1-8(4-9)5-10(11)3-7/h7-11H,1-6H2,(H,18,19,20).
What are the key properties of 3-(2-adamantyl)-1,1,2,2-tetrafluoropropane-1-sulfonic acid?
3-(2-adamantyl)-1,1,2,2-tetrafluoropropane-1-sulfonic acid has a molecular weight of 330.34 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-adamantyl)-1,1,2,2-tetrafluoropropane-1-sulfonic acid is sourced from PubChem (CID 129070071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).