tert-butyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C20H25F17O4S2 — CID 18547426

About tert-butyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

tert-butyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 18547426) has the molecular formula C20H25F17O4S2 and a molecular weight of 716.52 g/mol. Its IUPAC name is tert-butyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

• Compound Name: tert-butyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
• PubChem CID: 18547426
• Molecular Formula: C20H25F17O4S2
• Molecular Weight: 716.52 g/mol
• Exact Mass: 716.09
• IUPAC Name: tert-butyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
• SMILES: CCCCCC(=O)C[S+](C)C(C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C12H25OS.C8HF17O3S/c1-6-7-8-9-11(13)10-14(5)12(2,3)4;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h6-10H2,1-5H3;(H,26,27,28)/q+1;/p-1
• InChIKey: BBLUVJAPACZWRB-UHFFFAOYSA-M
• XLogP: 7.68
• TPSA: 74.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.52
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?

The IUPAC name of tert-butyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 18547426) is tert-butyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

What is the SMILES notation for tert-butyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?

The canonical SMILES for tert-butyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is CCCCCC(=O)C[S+](C)C(C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of tert-butyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?

The InChIKey is BBLUVJAPACZWRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H25OS.C8HF17O3S/c1-6-7-8-9-11(13)10-14(5)12(2,3)4;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h6-10H2,1-5H3;(H,26,27,28)/q+1;/p-1.

What are the key properties of tert-butyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?

tert-butyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 716.52 g/mol, XLogP of 7.68, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 18547426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).