2-(1-adamantyl)-1-fluoro-1-methylsulfonylethanesulfonic acid

C13H21FO5S2 — CID 139293562

IUPAC2-(1-adamantyl)-1-fluoro-1-methylsulfonylethanesulfonic acid
SMILESCS(=O)(=O)C(F)(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)O
InChIInChI=1S/C13H21FO5S2/c1-20(15,16)13(14,21(17,18)19)8-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-8H2,1H3,(H,17,18,19)
InChIKeyJFXLEXGOWNZGTB-UHFFFAOYSA-N
MW340.44 g/mol
LogP2.15
Rot. Bonds4

About 2-(1-adamantyl)-1-fluoro-1-methylsulfonylethanesulfonic acid

2-(1-adamantyl)-1-fluoro-1-methylsulfonylethanesulfonic acid (PubChem CID 139293562) has the molecular formula C13H21FO5S2 and a molecular weight of 340.44 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-fluoro-1-methylsulfonylethanesulfonic acid.

Molecular Properties

Compound Name2-(1-adamantyl)-1-fluoro-1-methylsulfonylethanesulfonic acid
PubChem CID139293562
Molecular FormulaC13H21FO5S2
Molecular Weight340.44 g/mol
Exact Mass340.08
IUPAC Name2-(1-adamantyl)-1-fluoro-1-methylsulfonylethanesulfonic acid
SMILESCS(=O)(=O)C(F)(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)O
InChIInChI=1S/C13H21FO5S2/c1-20(15,16)13(14,21(17,18)19)8-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-8H2,1H3,(H,17,18,19)
InChIKeyJFXLEXGOWNZGTB-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
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 2-(1-adamantyl)-1-fluoro-1-methylsulfonylethanesulfonic acid?
The IUPAC name of 2-(1-adamantyl)-1-fluoro-1-methylsulfonylethanesulfonic acid (CID 139293562) is 2-(1-adamantyl)-1-fluoro-1-methylsulfonylethanesulfonic acid.
What is the SMILES notation for 2-(1-adamantyl)-1-fluoro-1-methylsulfonylethanesulfonic acid?
The canonical SMILES for 2-(1-adamantyl)-1-fluoro-1-methylsulfonylethanesulfonic acid is CS(=O)(=O)C(F)(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)O.
What is the InChIKey of 2-(1-adamantyl)-1-fluoro-1-methylsulfonylethanesulfonic acid?
The InChIKey is JFXLEXGOWNZGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO5S2/c1-20(15,16)13(14,21(17,18)19)8-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-8H2,1H3,(H,17,18,19).
What are the key properties of 2-(1-adamantyl)-1-fluoro-1-methylsulfonylethanesulfonic acid?
2-(1-adamantyl)-1-fluoro-1-methylsulfonylethanesulfonic acid has a molecular weight of 340.44 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-fluoro-1-methylsulfonylethanesulfonic acid is sourced from PubChem (CID 139293562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).