bis(1,2,2,2-tetrafluoroethanesulfonate);bis(tris(4-tert-butylphenyl)sulfanium)

C64H80F8O6S4 — CID 158862262

About bis(1,2,2,2-tetrafluoroethanesulfonate);bis(tris(4-tert-butylphenyl)sulfanium)

bis(1,2,2,2-tetrafluoroethanesulfonate);bis(tris(4-tert-butylphenyl)sulfanium) (PubChem CID 158862262) has the molecular formula C64H80F8O6S4 and a molecular weight of 1225.59 g/mol. Its IUPAC name is bis(1,2,2,2-tetrafluoroethanesulfonate);bis(tris(4-tert-butylphenyl)sulfanium).

Molecular Properties

• Compound Name: bis(1,2,2,2-tetrafluoroethanesulfonate);bis(tris(4-tert-butylphenyl)sulfanium)
• PubChem CID: 158862262
• Molecular Formula: C64H80F8O6S4
• Molecular Weight: 1225.59 g/mol
• Exact Mass: 1224.47
• IUPAC Name: bis(1,2,2,2-tetrafluoroethanesulfonate);bis(tris(4-tert-butylphenyl)sulfanium)
• SMILES: CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)C(F)(F)F.O=S(=O)([O-])C(F)C(F)(F)F
• InChI: InChI=1S/2C30H39S.2C2H2F4O3S/c2*1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;2*3-1(2(4,5)6)10(7,8)9/h2*10-21H,1-9H3;2*1H,(H,7,8,9)/q2*+1;;/p-2
• InChIKey: JAUJJRMYVDDOHB-UHFFFAOYSA-L
• XLogP: 18.13
• TPSA: 114.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1225.59
LogP ≤ 5	18.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1,2,2,2-tetrafluoroethanesulfonate);bis(tris(4-tert-butylphenyl)sulfanium)?

The IUPAC name of bis(1,2,2,2-tetrafluoroethanesulfonate);bis(tris(4-tert-butylphenyl)sulfanium) (CID 158862262) is bis(1,2,2,2-tetrafluoroethanesulfonate);bis(tris(4-tert-butylphenyl)sulfanium).

What is the SMILES notation for bis(1,2,2,2-tetrafluoroethanesulfonate);bis(tris(4-tert-butylphenyl)sulfanium)?

The canonical SMILES for bis(1,2,2,2-tetrafluoroethanesulfonate);bis(tris(4-tert-butylphenyl)sulfanium) is CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)C(F)(F)F.O=S(=O)([O-])C(F)C(F)(F)F.

What is the InChIKey of bis(1,2,2,2-tetrafluoroethanesulfonate);bis(tris(4-tert-butylphenyl)sulfanium)?

The InChIKey is JAUJJRMYVDDOHB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H39S.2C2H2F4O3S/c2*1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;2*3-1(2(4,5)6)10(7,8)9/h2*10-21H,1-9H3;2*1H,(H,7,8,9)/q2*+1;;/p-2.

What are the key properties of bis(1,2,2,2-tetrafluoroethanesulfonate);bis(tris(4-tert-butylphenyl)sulfanium)?

bis(1,2,2,2-tetrafluoroethanesulfonate);bis(tris(4-tert-butylphenyl)sulfanium) has a molecular weight of 1225.59 g/mol, XLogP of 18.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,2,2,2-tetrafluoroethanesulfonate);bis(tris(4-tert-butylphenyl)sulfanium) is sourced from PubChem (CID 158862262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).