1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(3-methyl-2-oxobutyl)-di(propan-2-yl)sulfanium

C19H23F17O4S2 — CID 18547445

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(3-methyl-2-oxobutyl)-di(propan-2-yl)sulfanium

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(3-methyl-2-oxobutyl)-di(propan-2-yl)sulfanium (PubChem CID 18547445) has the molecular formula C19H23F17O4S2 and a molecular weight of 702.49 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(3-methyl-2-oxobutyl)-di(propan-2-yl)sulfanium.

Molecular Properties

• Compound Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(3-methyl-2-oxobutyl)-di(propan-2-yl)sulfanium
• PubChem CID: 18547445
• Molecular Formula: C19H23F17O4S2
• Molecular Weight: 702.49 g/mol
• Exact Mass: 702.08
• IUPAC Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(3-methyl-2-oxobutyl)-di(propan-2-yl)sulfanium
• SMILES: CC(C)C(=O)C[S+](C(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/C11H23OS.C8HF17O3S/c1-8(2)11(12)7-13(9(3)4)10(5)6;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/h8-10H,7H2,1-6H3;(H,26,27,28)/q+1;/p-1
• InChIKey: FJCBRSWGGILBLX-UHFFFAOYSA-M
• XLogP: 7.15
• TPSA: 74.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.49
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(3-methyl-2-oxobutyl)-di(propan-2-yl)sulfanium?

The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(3-methyl-2-oxobutyl)-di(propan-2-yl)sulfanium (CID 18547445) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(3-methyl-2-oxobutyl)-di(propan-2-yl)sulfanium.

What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(3-methyl-2-oxobutyl)-di(propan-2-yl)sulfanium?

The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(3-methyl-2-oxobutyl)-di(propan-2-yl)sulfanium is CC(C)C(=O)C[S+](C(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 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(3-methyl-2-oxobutyl)-di(propan-2-yl)sulfanium?

The InChIKey is FJCBRSWGGILBLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H23OS.C8HF17O3S/c1-8(2)11(12)7-13(9(3)4)10(5)6;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/h8-10H,7H2,1-6H3;(H,26,27,28)/q+1;/p-1.

What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(3-methyl-2-oxobutyl)-di(propan-2-yl)sulfanium?

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(3-methyl-2-oxobutyl)-di(propan-2-yl)sulfanium has a molecular weight of 702.49 g/mol, XLogP of 7.15, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(3-methyl-2-oxobutyl)-di(propan-2-yl)sulfanium is sourced from PubChem (CID 18547445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).