2-(1-adamantylcarbamoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

C15H19F6NO5S — CID 134383328

IUPAC2-(1-adamantylcarbamoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H19F6NO5S/c16-14(17,18)13(15(19,20)21,7-28(24,25)26)27-11(23)22-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,22,23)(H,24,25,26)
InChIKeyOMNWRWACJFAMFV-UHFFFAOYSA-N
MW439.37 g/mol
LogP3.43
Rot. Bonds4

About 2-(1-adamantylcarbamoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

2-(1-adamantylcarbamoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 134383328) has the molecular formula C15H19F6NO5S and a molecular weight of 439.37 g/mol. Its IUPAC name is 2-(1-adamantylcarbamoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-(1-adamantylcarbamoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID134383328
Molecular FormulaC15H19F6NO5S
Molecular Weight439.37 g/mol
Exact Mass439.09
IUPAC Name2-(1-adamantylcarbamoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H19F6NO5S/c16-14(17,18)13(15(19,20)21,7-28(24,25)26)27-11(23)22-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,22,23)(H,24,25,26)
InChIKeyOMNWRWACJFAMFV-UHFFFAOYSA-N
XLogP3.43
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 53.43
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 2-(1-adamantylcarbamoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 2-(1-adamantylcarbamoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (CID 134383328) is 2-(1-adamantylcarbamoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 2-(1-adamantylcarbamoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 2-(1-adamantylcarbamoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is O=C(NC12CC3CC(CC(C3)C1)C2)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(1-adamantylcarbamoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is OMNWRWACJFAMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F6NO5S/c16-14(17,18)13(15(19,20)21,7-28(24,25)26)27-11(23)22-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,22,23)(H,24,25,26).
What are the key properties of 2-(1-adamantylcarbamoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?
2-(1-adamantylcarbamoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 439.37 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylcarbamoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 134383328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).