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

C13H20F2O3S — CID 129070522

IUPAC3-(2-adamantyl)-1,1-difluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)CCC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H20F2O3S/c14-13(15,19(16,17)18)2-1-12-10-4-8-3-9(6-10)7-11(12)5-8/h8-12H,1-7H2,(H,16,17,18)
InChIKeyKAYHQDYPDCIEGK-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.32
Rot. Bonds4

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

3-(2-adamantyl)-1,1-difluoropropane-1-sulfonic acid (PubChem CID 129070522) has the molecular formula C13H20F2O3S and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-(2-adamantyl)-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-adamantyl)-1,1-difluoropropane-1-sulfonic acid
PubChem CID129070522
Molecular FormulaC13H20F2O3S
Molecular Weight294.36 g/mol
Exact Mass294.11
IUPAC Name3-(2-adamantyl)-1,1-difluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)CCC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H20F2O3S/c14-13(15,19(16,17)18)2-1-12-10-4-8-3-9(6-10)7-11(12)5-8/h8-12H,1-7H2,(H,16,17,18)
InChIKeyKAYHQDYPDCIEGK-UHFFFAOYSA-N
XLogP3.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.32
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-difluoropropane-1-sulfonic acid?
The IUPAC name of 3-(2-adamantyl)-1,1-difluoropropane-1-sulfonic acid (CID 129070522) is 3-(2-adamantyl)-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(2-adamantyl)-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(2-adamantyl)-1,1-difluoropropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)CCC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-(2-adamantyl)-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is KAYHQDYPDCIEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2O3S/c14-13(15,19(16,17)18)2-1-12-10-4-8-3-9(6-10)7-11(12)5-8/h8-12H,1-7H2,(H,16,17,18).
What are the key properties of 3-(2-adamantyl)-1,1-difluoropropane-1-sulfonic acid?
3-(2-adamantyl)-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 294.36 g/mol, XLogP of 3.32, 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-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 129070522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).