potassium;acetyl acetate;(2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane;(1S,2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane 1-oxide;[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate;hydrogen sulfate;methane

C31H64F3KO10S4 — CID 160901706

About potassium;acetyl acetate;(2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane;(1S,2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane 1-oxide;[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate;hydrogen sulfate;methane

potassium;acetyl acetate;(2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane;(1S,2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane 1-oxide;[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate;hydrogen sulfate;methane (PubChem CID 160901706) has the molecular formula C31H64F3KO10S4 and a molecular weight of 821.20 g/mol. Its IUPAC name is potassium;acetyl acetate;(2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane;(1S,2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane 1-oxide;[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate;hydrogen sulfate;methane.

Molecular Properties

• Compound Name: potassium;acetyl acetate;(2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane;(1S,2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane 1-oxide;[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate;hydrogen sulfate;methane
• PubChem CID: 160901706
• Molecular Formula: C31H64F3KO10S4
• Molecular Weight: 821.20 g/mol
• Exact Mass: 820.30
• IUPAC Name: potassium;acetyl acetate;(2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane;(1S,2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane 1-oxide;[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate;hydrogen sulfate;methane
• SMILES: C.C.C.C.CC(=O)OC(C)=O.CC[C@@H]1[C@@H](C)[C@H](F)C[S@@]1=O.CC[C@H]1SC(OC(C)=O)[C@@H](F)[C@@H]1C.CC[C@H]1SC[C@@H](F)[C@@H]1C.O=S(=O)([O-])O.[K+]
• InChI: InChI=1S/C9H15FO2S.C7H13FOS.C7H13FS.C4H6O3.4CH4.K.H2O4S/c1-4-7-5(2)8(10)9(13-7)12-6(3)11;1-3-7-5(2)6(8)4-10(7)9;1-3-7-5(2)6(8)4-9-7;1-3(5)7-4(2)6;;;;;;1-5(2,3)4/h5,7-9H,4H2,1-3H3;5-7H,3-4H2,1-2H3;5-7H,3-4H2,1-2H3;1-2H3;4*1H4;;(H2,1,2,3,4)/q;;;;;;;;+1;/p-1/t5-,7-,8+,9?;5-,6+,7+,10-;5-,6+,7+;;;;;;;/m100......./s1
• InChIKey: SPPAALLUJHKCPD-LNGJVAKOSA-M
• XLogP: 5.01
• TPSA: 164.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.20
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;acetyl acetate;(2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane;(1S,2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane 1-oxide;[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate;hydrogen sulfate;methane?

The IUPAC name of potassium;acetyl acetate;(2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane;(1S,2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane 1-oxide;[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate;hydrogen sulfate;methane (CID 160901706) is potassium;acetyl acetate;(2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane;(1S,2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane 1-oxide;[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate;hydrogen sulfate;methane.

What is the SMILES notation for potassium;acetyl acetate;(2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane;(1S,2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane 1-oxide;[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate;hydrogen sulfate;methane?

The canonical SMILES for potassium;acetyl acetate;(2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane;(1S,2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane 1-oxide;[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate;hydrogen sulfate;methane is C.C.C.C.CC(=O)OC(C)=O.CC[C@@H]1[C@@H](C)[C@H](F)C[S@@]1=O.CC[C@H]1SC(OC(C)=O)[C@@H](F)[C@@H]1C.CC[C@H]1SC[C@@H](F)[C@@H]1C.O=S(=O)([O-])O.[K+].

What is the InChIKey of potassium;acetyl acetate;(2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane;(1S,2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane 1-oxide;[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate;hydrogen sulfate;methane?

The InChIKey is SPPAALLUJHKCPD-LNGJVAKOSA-M. The full InChI is InChI=1S/C9H15FO2S.C7H13FOS.C7H13FS.C4H6O3.4CH4.K.H2O4S/c1-4-7-5(2)8(10)9(13-7)12-6(3)11;1-3-7-5(2)6(8)4-10(7)9;1-3-7-5(2)6(8)4-9-7;1-3(5)7-4(2)6;;;;;;1-5(2,3)4/h5,7-9H,4H2,1-3H3;5-7H,3-4H2,1-2H3;5-7H,3-4H2,1-2H3;1-2H3;4*1H4;;(H2,1,2,3,4)/q;;;;;;;;+1;/p-1/t5-,7-,8+,9?;5-,6+,7+,10-;5-,6+,7+;;;;;;;/m100......./s1.

What are the key properties of potassium;acetyl acetate;(2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane;(1S,2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane 1-oxide;[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate;hydrogen sulfate;methane?

potassium;acetyl acetate;(2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane;(1S,2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane 1-oxide;[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate;hydrogen sulfate;methane has a molecular weight of 821.20 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;acetyl acetate;(2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane;(1S,2R,3S,4S)-2-ethyl-4-fluoro-3-methylthiolane 1-oxide;[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate;hydrogen sulfate;methane is sourced from PubChem (CID 160901706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).