3-(1-adamantyl)-1-fluoropropane-1-sulfonic acid

C13H21FO3S — CID 139523667

IUPAC3-(1-adamantyl)-1-fluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21FO3S/c14-12(18(15,16)17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-12H,1-8H2,(H,15,16,17)
InChIKeyLQWAUYCMRAZEDA-UHFFFAOYSA-N
MW276.37 g/mol
LogP3.17
Rot. Bonds4

About 3-(1-adamantyl)-1-fluoropropane-1-sulfonic acid

3-(1-adamantyl)-1-fluoropropane-1-sulfonic acid (PubChem CID 139523667) has the molecular formula C13H21FO3S and a molecular weight of 276.37 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-fluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1-adamantyl)-1-fluoropropane-1-sulfonic acid
PubChem CID139523667
Molecular FormulaC13H21FO3S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC Name3-(1-adamantyl)-1-fluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21FO3S/c14-12(18(15,16)17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-12H,1-8H2,(H,15,16,17)
InChIKeyLQWAUYCMRAZEDA-UHFFFAOYSA-N
XLogP3.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 53.17
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-(1-adamantyl)-1-fluoropropane-1-sulfonic acid?
The IUPAC name of 3-(1-adamantyl)-1-fluoropropane-1-sulfonic acid (CID 139523667) is 3-(1-adamantyl)-1-fluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(1-adamantyl)-1-fluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(1-adamantyl)-1-fluoropropane-1-sulfonic acid is O=S(=O)(O)C(F)CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-1-fluoropropane-1-sulfonic acid?
The InChIKey is LQWAUYCMRAZEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO3S/c14-12(18(15,16)17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-12H,1-8H2,(H,15,16,17).
What are the key properties of 3-(1-adamantyl)-1-fluoropropane-1-sulfonic acid?
3-(1-adamantyl)-1-fluoropropane-1-sulfonic acid has a molecular weight of 276.37 g/mol, XLogP of 3.17, 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-fluoropropane-1-sulfonic acid is sourced from PubChem (CID 139523667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).