3-(1-adamantylmethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C14H19F6NO5S2 — CID 90431507

IUPAC3-(1-adamantylmethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H19F6NO5S2/c15-12(16,14(19,20)28(24,25)26)13(17,18)27(22,23)21-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,21H,1-7H2,(H,24,25,26)
InChIKeyQJNCGDPEKQJBSK-UHFFFAOYSA-N
MW459.43 g/mol
LogP2.83
Rot. Bonds7

About 3-(1-adamantylmethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-(1-adamantylmethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 90431507) has the molecular formula C14H19F6NO5S2 and a molecular weight of 459.43 g/mol. Its IUPAC name is 3-(1-adamantylmethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1-adamantylmethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID90431507
Molecular FormulaC14H19F6NO5S2
Molecular Weight459.43 g/mol
Exact Mass459.06
IUPAC Name3-(1-adamantylmethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H19F6NO5S2/c15-12(16,14(19,20)28(24,25)26)13(17,18)27(22,23)21-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,21H,1-7H2,(H,24,25,26)
InChIKeyQJNCGDPEKQJBSK-UHFFFAOYSA-N
XLogP2.83
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylmethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-(1-adamantylmethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 90431507) is 3-(1-adamantylmethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(1-adamantylmethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(1-adamantylmethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantylmethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is QJNCGDPEKQJBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F6NO5S2/c15-12(16,14(19,20)28(24,25)26)13(17,18)27(22,23)21-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,21H,1-7H2,(H,24,25,26).
What are the key properties of 3-(1-adamantylmethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-(1-adamantylmethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 459.43 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylmethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 90431507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).