1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)heptan-2-one

C15H21F9O5S2 — CID 18547770

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)heptan-2-one
SMILESCCCCCC(=O)C[S+]1CCOCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H21O2S.C4HF9O3S/c1-2-3-4-5-11(12)10-14-8-6-13-7-9-14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-10H2,1H3;(H,14,15,16)/q+1;/p-1
InChIKeyZLLZGHLYXVYNOQ-UHFFFAOYSA-M
MW516.44 g/mol
LogP3.74
Rot. Bonds9

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)heptan-2-one

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)heptan-2-one (PubChem CID 18547770) has the molecular formula C15H21F9O5S2 and a molecular weight of 516.44 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)heptan-2-one.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)heptan-2-one
PubChem CID18547770
Molecular FormulaC15H21F9O5S2
Molecular Weight516.44 g/mol
Exact Mass516.07
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)heptan-2-one
SMILESCCCCCC(=O)C[S+]1CCOCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H21O2S.C4HF9O3S/c1-2-3-4-5-11(12)10-14-8-6-13-7-9-14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-10H2,1H3;(H,14,15,16)/q+1;/p-1
InChIKeyZLLZGHLYXVYNOQ-UHFFFAOYSA-M
XLogP3.74
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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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;1-(1,4-oxathian-4-ium-4-yl)heptan-2-one?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)heptan-2-one (CID 18547770) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)heptan-2-one.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)heptan-2-one?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)heptan-2-one is CCCCCC(=O)C[S+]1CCOCC1.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;1-(1,4-oxathian-4-ium-4-yl)heptan-2-one?
The InChIKey is ZLLZGHLYXVYNOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21O2S.C4HF9O3S/c1-2-3-4-5-11(12)10-14-8-6-13-7-9-14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-10H2,1H3;(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;1-(1,4-oxathian-4-ium-4-yl)heptan-2-one?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)heptan-2-one has a molecular weight of 516.44 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)heptan-2-one is sourced from PubChem (CID 18547770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).