1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[2,3,5,6-tetrafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]sulfanium

C34F48O3S2 — CID 155286373

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[2,3,5,6-tetrafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]sulfanium

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[2,3,5,6-tetrafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]sulfanium (PubChem CID 155286373) has the molecular formula C34F48O3S2 and a molecular weight of 1432.41 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[2,3,5,6-tetrafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]sulfanium.

Molecular Properties

• Compound Name: 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[2,3,5,6-tetrafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]sulfanium
• PubChem CID: 155286373
• Molecular Formula: C34F48O3S2
• Molecular Weight: 1432.41 g/mol
• Exact Mass: 1431.85
• IUPAC Name: 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[2,3,5,6-tetrafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]sulfanium
• SMILES: Fc1c(F)c(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c(F)c(F)c1[S+](c1c(F)c(F)c(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c(F)c1F)c1c(F)c(F)c(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c(F)c1F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C30F39S.C4HF9O3S/c31-4-1(19(22(43,44)45,23(46,47)48)24(49,50)51)5(32)11(38)16(10(4)37)70(17-12(39)6(33)2(7(34)13(17)40)20(25(52,53)54,26(55,56)57)27(58,59)60)18-14(41)8(35)3(9(36)15(18)42)21(28(61,62)63,29(64,65)66)30(67,68)69;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h;(H,14,15,16)/q+1;/p-1
• InChIKey: NYABCVMFVNKYEK-UHFFFAOYSA-M
• XLogP: 17.18
• TPSA: 57.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1432.41
LogP ≤ 5	17.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[2,3,5,6-tetrafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]sulfanium?

The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[2,3,5,6-tetrafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]sulfanium (CID 155286373) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[2,3,5,6-tetrafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]sulfanium.

What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[2,3,5,6-tetrafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]sulfanium?

The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[2,3,5,6-tetrafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]sulfanium is Fc1c(F)c(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c(F)c(F)c1[S+](c1c(F)c(F)c(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c(F)c1F)c1c(F)c(F)c(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c(F)c1F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[2,3,5,6-tetrafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]sulfanium?

The InChIKey is NYABCVMFVNKYEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C30F39S.C4HF9O3S/c31-4-1(19(22(43,44)45,23(46,47)48)24(49,50)51)5(32)11(38)16(10(4)37)70(17-12(39)6(33)2(7(34)13(17)40)20(25(52,53)54,26(55,56)57)27(58,59)60)18-14(41)8(35)3(9(36)15(18)42)21(28(61,62)63,29(64,65)66)30(67,68)69;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h;(H,14,15,16)/q+1;/p-1.

What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[2,3,5,6-tetrafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]sulfanium?

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[2,3,5,6-tetrafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]sulfanium has a molecular weight of 1432.41 g/mol, XLogP of 17.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[2,3,5,6-tetrafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]sulfanium is sourced from PubChem (CID 155286373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).