1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-oxopentyl-di(propan-2-yl)sulfanium

C15H23F9O4S2 — CID 18547658

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-oxopentyl-di(propan-2-yl)sulfanium
SMILESCCCC(=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)F
InChIInChI=1S/C11H23OS.C4HF9O3S/c1-6-7-11(12)8-13(9(2)3)10(4)5;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h9-10H,6-8H2,1-5H3;(H,14,15,16)/q+1;/p-1
InChIKeyIKISHKSIYNFYSZ-UHFFFAOYSA-M
MW502.46 g/mol
LogP4.75
Rot. Bonds9

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-oxopentyl-di(propan-2-yl)sulfanium

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-oxopentyl-di(propan-2-yl)sulfanium (PubChem CID 18547658) has the molecular formula C15H23F9O4S2 and a molecular weight of 502.46 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-oxopentyl-di(propan-2-yl)sulfanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-oxopentyl-di(propan-2-yl)sulfanium
PubChem CID18547658
Molecular FormulaC15H23F9O4S2
Molecular Weight502.46 g/mol
Exact Mass502.09
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-oxopentyl-di(propan-2-yl)sulfanium
SMILESCCCC(=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)F
InChIInChI=1S/C11H23OS.C4HF9O3S/c1-6-7-11(12)8-13(9(2)3)10(4)5;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h9-10H,6-8H2,1-5H3;(H,14,15,16)/q+1;/p-1
InChIKeyIKISHKSIYNFYSZ-UHFFFAOYSA-M
XLogP4.75
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-oxopentyl-di(propan-2-yl)sulfanium?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-oxopentyl-di(propan-2-yl)sulfanium (CID 18547658) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-oxopentyl-di(propan-2-yl)sulfanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-oxopentyl-di(propan-2-yl)sulfanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-oxopentyl-di(propan-2-yl)sulfanium is CCCC(=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)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-oxopentyl-di(propan-2-yl)sulfanium?
The InChIKey is IKISHKSIYNFYSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H23OS.C4HF9O3S/c1-6-7-11(12)8-13(9(2)3)10(4)5;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h9-10H,6-8H2,1-5H3;(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;2-oxopentyl-di(propan-2-yl)sulfanium?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-oxopentyl-di(propan-2-yl)sulfanium has a molecular weight of 502.46 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-oxopentyl-di(propan-2-yl)sulfanium is sourced from PubChem (CID 18547658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).