2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate

C15H18F8NO7S- — CID 140614037

About 2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate

2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate (PubChem CID 140614037) has the molecular formula C15H18F8NO7S- and a molecular weight of 508.36 g/mol. Its IUPAC name is 2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

• Compound Name: 2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate
• PubChem CID: 140614037
• Molecular Formula: C15H18F8NO7S-
• Molecular Weight: 508.36 g/mol
• Exact Mass: 508.07
• IUPAC Name: 2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate
• SMILES: C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N(C(C)C)C(C)C)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H19F8NO7S/c1-7(2)24(8(3)4)11(26)13(15(21,22)23,30-6-12(16,17)32(27,28)29)31-10(25)9(5)14(18,19)20/h7-8H,5-6H2,1-4H3,(H,27,28,29)/p-1
• InChIKey: IGHWDYPJMODDDN-UHFFFAOYSA-M
• XLogP: 2.71
• TPSA: 113.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.36
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate?

The IUPAC name of 2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate (CID 140614037) is 2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate.

What is the SMILES notation for 2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate?

The canonical SMILES for 2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate is C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N(C(C)C)C(C)C)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate?

The InChIKey is IGHWDYPJMODDDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19F8NO7S/c1-7(2)24(8(3)4)11(26)13(15(21,22)23,30-6-12(16,17)32(27,28)29)31-10(25)9(5)14(18,19)20/h7-8H,5-6H2,1-4H3,(H,27,28,29)/p-1.

What are the key properties of 2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate?

2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 508.36 g/mol, XLogP of 2.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 140614037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).