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

C13H21FO3S — CID 89458061

IUPAC1-(1-adamantyl)-1-fluoropropane-1-sulfonic acid
SMILESCCC(F)(C12CC3CC(CC(C3)C1)C2)S(=O)(=O)O
InChIInChI=1S/C13H21FO3S/c1-2-13(14,18(15,16)17)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,2-8H2,1H3,(H,15,16,17)
InChIKeyLDSBNSOJWBVJTH-UHFFFAOYSA-N
MW276.37 g/mol
LogP3.17
Rot. Bonds3

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

1-(1-adamantyl)-1-fluoropropane-1-sulfonic acid (PubChem CID 89458061) has the molecular formula C13H21FO3S and a molecular weight of 276.37 g/mol. Its IUPAC name is 1-(1-adamantyl)-1-fluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name1-(1-adamantyl)-1-fluoropropane-1-sulfonic acid
PubChem CID89458061
Molecular FormulaC13H21FO3S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC Name1-(1-adamantyl)-1-fluoropropane-1-sulfonic acid
SMILESCCC(F)(C12CC3CC(CC(C3)C1)C2)S(=O)(=O)O
InChIInChI=1S/C13H21FO3S/c1-2-13(14,18(15,16)17)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,2-8H2,1H3,(H,15,16,17)
InChIKeyLDSBNSOJWBVJTH-UHFFFAOYSA-N
XLogP3.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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 1-(1-adamantyl)-1-fluoropropane-1-sulfonic acid?
The IUPAC name of 1-(1-adamantyl)-1-fluoropropane-1-sulfonic acid (CID 89458061) is 1-(1-adamantyl)-1-fluoropropane-1-sulfonic acid.
What is the SMILES notation for 1-(1-adamantyl)-1-fluoropropane-1-sulfonic acid?
The canonical SMILES for 1-(1-adamantyl)-1-fluoropropane-1-sulfonic acid is CCC(F)(C12CC3CC(CC(C3)C1)C2)S(=O)(=O)O.
What is the InChIKey of 1-(1-adamantyl)-1-fluoropropane-1-sulfonic acid?
The InChIKey is LDSBNSOJWBVJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO3S/c1-2-13(14,18(15,16)17)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,2-8H2,1H3,(H,15,16,17).
What are the key properties of 1-(1-adamantyl)-1-fluoropropane-1-sulfonic acid?
1-(1-adamantyl)-1-fluoropropane-1-sulfonic acid has a molecular weight of 276.37 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-1-fluoropropane-1-sulfonic acid is sourced from PubChem (CID 89458061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).