2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium

C40H47F7O12S2 — CID 18945761

About 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium

2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium (PubChem CID 18945761) has the molecular formula C40H47F7O12S2 and a molecular weight of 916.92 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
• PubChem CID: 18945761
• Molecular Formula: C40H47F7O12S2
• Molecular Weight: 916.92 g/mol
• Exact Mass: 916.24
• IUPAC Name: 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
• SMILES: CC(C)(C)OC(=O)COc1cccc([S+](c2cccc(OCC(=O)OC(C)(C)C)c2)c2cccc(OCC(=O)OC(C)(C)C)c2)c1.O=S(=O)([O-])CC(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C36H45O9S.C4H3F7O3S/c1-34(2,3)43-31(37)22-40-25-13-10-16-28(19-25)46(29-17-11-14-26(20-29)41-23-32(38)44-35(4,5)6)30-18-12-15-27(21-30)42-24-33(39)45-36(7,8)9;5-2(6,1-15(12,13)14)3(7,8)4(9,10)11/h10-21H,22-24H2,1-9H3;1H2,(H,12,13,14)/q+1;/p-1
• InChIKey: PZPAPLNLGIBPCG-UHFFFAOYSA-M
• XLogP: 8.31
• TPSA: 163.79 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.92
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?

The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium (CID 18945761) is 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium.

What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?

The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium is CC(C)(C)OC(=O)COc1cccc([S+](c2cccc(OCC(=O)OC(C)(C)C)c2)c2cccc(OCC(=O)OC(C)(C)C)c2)c1.O=S(=O)([O-])CC(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?

The InChIKey is PZPAPLNLGIBPCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H45O9S.C4H3F7O3S/c1-34(2,3)43-31(37)22-40-25-13-10-16-28(19-25)46(29-17-11-14-26(20-29)41-23-32(38)44-35(4,5)6)30-18-12-15-27(21-30)42-24-33(39)45-36(7,8)9;5-2(6,1-15(12,13)14)3(7,8)4(9,10)11/h10-21H,22-24H2,1-9H3;1H2,(H,12,13,14)/q+1;/p-1.

What are the key properties of 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?

2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium has a molecular weight of 916.92 g/mol, XLogP of 8.31, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tris[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium is sourced from PubChem (CID 18945761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).