1-adamantylsulfamoyl(difluoro)methanesulfonic acid

C11H17F2NO5S2 — CID 118639616

IUPAC1-adamantylsulfamoyl(difluoro)methanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)S(=O)(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H17F2NO5S2/c12-11(13,21(17,18)19)20(15,16)14-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,14H,1-6H2,(H,17,18,19)
InChIKeyARQUXBICCAVKRS-UHFFFAOYSA-N
MW345.39 g/mol
LogP1.31
Rot. Bonds4

About 1-adamantylsulfamoyl(difluoro)methanesulfonic acid

1-adamantylsulfamoyl(difluoro)methanesulfonic acid (PubChem CID 118639616) has the molecular formula C11H17F2NO5S2 and a molecular weight of 345.39 g/mol. Its IUPAC name is 1-adamantylsulfamoyl(difluoro)methanesulfonic acid.

Molecular Properties

Compound Name1-adamantylsulfamoyl(difluoro)methanesulfonic acid
PubChem CID118639616
Molecular FormulaC11H17F2NO5S2
Molecular Weight345.39 g/mol
Exact Mass345.05
IUPAC Name1-adamantylsulfamoyl(difluoro)methanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)S(=O)(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H17F2NO5S2/c12-11(13,21(17,18)19)20(15,16)14-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,14H,1-6H2,(H,17,18,19)
InChIKeyARQUXBICCAVKRS-UHFFFAOYSA-N
XLogP1.31
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.31
H-Bond Donors ≤ 52
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-adamantylsulfamoyl(difluoro)methanesulfonic acid?
The IUPAC name of 1-adamantylsulfamoyl(difluoro)methanesulfonic acid (CID 118639616) is 1-adamantylsulfamoyl(difluoro)methanesulfonic acid.
What is the SMILES notation for 1-adamantylsulfamoyl(difluoro)methanesulfonic acid?
The canonical SMILES for 1-adamantylsulfamoyl(difluoro)methanesulfonic acid is O=S(=O)(O)C(F)(F)S(=O)(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylsulfamoyl(difluoro)methanesulfonic acid?
The InChIKey is ARQUXBICCAVKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO5S2/c12-11(13,21(17,18)19)20(15,16)14-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,14H,1-6H2,(H,17,18,19).
What are the key properties of 1-adamantylsulfamoyl(difluoro)methanesulfonic acid?
1-adamantylsulfamoyl(difluoro)methanesulfonic acid has a molecular weight of 345.39 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylsulfamoyl(difluoro)methanesulfonic acid is sourced from PubChem (CID 118639616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).