1-(1-adamantylsulfonyl)-1-fluoropropane-1-sulfonic acid

C13H21FO5S2 — CID 139294468

IUPAC1-(1-adamantylsulfonyl)-1-fluoropropane-1-sulfonic acid
SMILESCCC(F)(S(=O)(=O)O)S(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21FO5S2/c1-2-13(14,21(17,18)19)20(15,16)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,2-8H2,1H3,(H,17,18,19)
InChIKeyZOAIABWHTYNCLA-UHFFFAOYSA-N
MW340.44 g/mol
LogP2.29
Rot. Bonds4

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

1-(1-adamantylsulfonyl)-1-fluoropropane-1-sulfonic acid (PubChem CID 139294468) has the molecular formula C13H21FO5S2 and a molecular weight of 340.44 g/mol. Its IUPAC name is 1-(1-adamantylsulfonyl)-1-fluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name1-(1-adamantylsulfonyl)-1-fluoropropane-1-sulfonic acid
PubChem CID139294468
Molecular FormulaC13H21FO5S2
Molecular Weight340.44 g/mol
Exact Mass340.08
IUPAC Name1-(1-adamantylsulfonyl)-1-fluoropropane-1-sulfonic acid
SMILESCCC(F)(S(=O)(=O)O)S(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21FO5S2/c1-2-13(14,21(17,18)19)20(15,16)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,2-8H2,1H3,(H,17,18,19)
InChIKeyZOAIABWHTYNCLA-UHFFFAOYSA-N
XLogP2.29
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-adamantylsulfonyl)-1-fluoropropane-1-sulfonic acid?
The IUPAC name of 1-(1-adamantylsulfonyl)-1-fluoropropane-1-sulfonic acid (CID 139294468) is 1-(1-adamantylsulfonyl)-1-fluoropropane-1-sulfonic acid.
What is the SMILES notation for 1-(1-adamantylsulfonyl)-1-fluoropropane-1-sulfonic acid?
The canonical SMILES for 1-(1-adamantylsulfonyl)-1-fluoropropane-1-sulfonic acid is CCC(F)(S(=O)(=O)O)S(=O)(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantylsulfonyl)-1-fluoropropane-1-sulfonic acid?
The InChIKey is ZOAIABWHTYNCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO5S2/c1-2-13(14,21(17,18)19)20(15,16)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,2-8H2,1H3,(H,17,18,19).
What are the key properties of 1-(1-adamantylsulfonyl)-1-fluoropropane-1-sulfonic acid?
1-(1-adamantylsulfonyl)-1-fluoropropane-1-sulfonic acid has a molecular weight of 340.44 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylsulfonyl)-1-fluoropropane-1-sulfonic acid is sourced from PubChem (CID 139294468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).