1-adamantylsulfonyl(fluoro)methanesulfonic acid

C11H17FO5S2 — CID 89457921

IUPAC1-adamantylsulfonyl(fluoro)methanesulfonic acid
SMILESO=S(=O)(O)C(F)S(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H17FO5S2/c12-10(19(15,16)17)18(13,14)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-10H,1-6H2,(H,15,16,17)
InChIKeyDDOHEXJLZNGBMR-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.51
Rot. Bonds3

About 1-adamantylsulfonyl(fluoro)methanesulfonic acid

1-adamantylsulfonyl(fluoro)methanesulfonic acid (PubChem CID 89457921) has the molecular formula C11H17FO5S2 and a molecular weight of 312.38 g/mol. Its IUPAC name is 1-adamantylsulfonyl(fluoro)methanesulfonic acid.

Molecular Properties

Compound Name1-adamantylsulfonyl(fluoro)methanesulfonic acid
PubChem CID89457921
Molecular FormulaC11H17FO5S2
Molecular Weight312.38 g/mol
Exact Mass312.05
IUPAC Name1-adamantylsulfonyl(fluoro)methanesulfonic acid
SMILESO=S(=O)(O)C(F)S(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H17FO5S2/c12-10(19(15,16)17)18(13,14)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-10H,1-6H2,(H,15,16,17)
InChIKeyDDOHEXJLZNGBMR-UHFFFAOYSA-N
XLogP1.51
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.51
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-adamantylsulfonyl(fluoro)methanesulfonic acid?
The IUPAC name of 1-adamantylsulfonyl(fluoro)methanesulfonic acid (CID 89457921) is 1-adamantylsulfonyl(fluoro)methanesulfonic acid.
What is the SMILES notation for 1-adamantylsulfonyl(fluoro)methanesulfonic acid?
The canonical SMILES for 1-adamantylsulfonyl(fluoro)methanesulfonic acid is O=S(=O)(O)C(F)S(=O)(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylsulfonyl(fluoro)methanesulfonic acid?
The InChIKey is DDOHEXJLZNGBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO5S2/c12-10(19(15,16)17)18(13,14)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-10H,1-6H2,(H,15,16,17).
What are the key properties of 1-adamantylsulfonyl(fluoro)methanesulfonic acid?
1-adamantylsulfonyl(fluoro)methanesulfonic acid has a molecular weight of 312.38 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylsulfonyl(fluoro)methanesulfonic acid is sourced from PubChem (CID 89457921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).