3,3,3-trifluoro-2-[2-(2-methylprop-2-enoylamino)cyclohexa-1,3-diene-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

C15H15F6NO6S — CID 135244320

About 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoylamino)cyclohexa-1,3-diene-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-[2-(2-methylprop-2-enoylamino)cyclohexa-1,3-diene-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 135244320) has the molecular formula C15H15F6NO6S and a molecular weight of 451.34 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoylamino)cyclohexa-1,3-diene-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoylamino)cyclohexa-1,3-diene-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
• PubChem CID: 135244320
• Molecular Formula: C15H15F6NO6S
• Molecular Weight: 451.34 g/mol
• Exact Mass: 451.05
• IUPAC Name: 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoylamino)cyclohexa-1,3-diene-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
• SMILES: C=C(C)C(=O)NC1=C(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)CCC=C1
• InChI: InChI=1S/C15H15F6NO6S/c1-8(2)11(23)22-10-6-4-3-5-9(10)12(24)28-13(14(16,17)18,15(19,20)21)7-29(25,26)27/h4,6H,1,3,5,7H2,2H3,(H,22,23)(H,25,26,27)
• InChIKey: PHHDKXULZVREEN-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 109.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.34
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoylamino)cyclohexa-1,3-diene-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?

The IUPAC name of 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoylamino)cyclohexa-1,3-diene-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (CID 135244320) is 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoylamino)cyclohexa-1,3-diene-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

What is the SMILES notation for 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoylamino)cyclohexa-1,3-diene-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?

The canonical SMILES for 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoylamino)cyclohexa-1,3-diene-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is C=C(C)C(=O)NC1=C(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)CCC=C1.

What is the InChIKey of 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoylamino)cyclohexa-1,3-diene-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?

The InChIKey is PHHDKXULZVREEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6NO6S/c1-8(2)11(23)22-10-6-4-3-5-9(10)12(24)28-13(14(16,17)18,15(19,20)21)7-29(25,26)27/h4,6H,1,3,5,7H2,2H3,(H,22,23)(H,25,26,27).

What are the key properties of 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoylamino)cyclohexa-1,3-diene-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?

3,3,3-trifluoro-2-[2-(2-methylprop-2-enoylamino)cyclohexa-1,3-diene-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 451.34 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoylamino)cyclohexa-1,3-diene-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 135244320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).