[1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C18H19F17O4S2 — CID 12067464

IUPAC[1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESCC(C)(C)C(=O)CS1(OS(=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)CCCC1
InChIInChI=1S/C18H19F17O4S2/c1-10(2,3)9(36)8-40(6-4-5-7-40)39-41(37,38)18(34,35)16(29,30)14(25,26)12(21,22)11(19,20)13(23,24)15(27,28)17(31,32)33/h4-8H2,1-3H3
InChIKeyDQACSKDEJXMCFM-UHFFFAOYSA-N
MW686.45 g/mol
LogP7.43
Rot. Bonds11

About [1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

[1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 12067464) has the molecular formula C18H19F17O4S2 and a molecular weight of 686.45 g/mol. Its IUPAC name is [1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Name[1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID12067464
Molecular FormulaC18H19F17O4S2
Molecular Weight686.45 g/mol
Exact Mass686.05
IUPAC Name[1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESCC(C)(C)C(=O)CS1(OS(=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)CCCC1
InChIInChI=1S/C18H19F17O4S2/c1-10(2,3)9(36)8-40(6-4-5-7-40)39-41(37,38)18(34,35)16(29,30)14(25,26)12(21,22)11(19,20)13(23,24)15(27,28)17(31,32)33/h4-8H2,1-3H3
InChIKeyDQACSKDEJXMCFM-UHFFFAOYSA-N
XLogP7.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.45
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of [1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 12067464) is [1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.
What is the SMILES notation for [1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for [1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is CC(C)(C)C(=O)CS1(OS(=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)CCCC1.
What is the InChIKey of [1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is DQACSKDEJXMCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F17O4S2/c1-10(2,3)9(36)8-40(6-4-5-7-40)39-41(37,38)18(34,35)16(29,30)14(25,26)12(21,22)11(19,20)13(23,24)15(27,28)17(31,32)33/h4-8H2,1-3H3.
What are the key properties of [1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
[1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 686.45 g/mol, XLogP of 7.43, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,3-dimethyl-2-oxobutyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 12067464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).