4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid

C22H29F17O4S2 — CID 173216513

IUPAC4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
SMILESCCCCC(S)(CCCC)C(=O)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
InChIInChI=1S/C14H28OS.C8HF17O3S/c1-6-8-10-14(16,11-9-7-2)12(15)13(3,4)5;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/h16H,6-11H2,1-5H3;(H,26,27,28)
InChIKeyGPQYBRHCIZABDP-UHFFFAOYSA-N
MW744.57 g/mol
LogP9.49
Rot. Bonds14

About 4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid

4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid (PubChem CID 173216513) has the molecular formula C22H29F17O4S2 and a molecular weight of 744.57 g/mol. Its IUPAC name is 4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid.

Molecular Properties

Compound Name4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
PubChem CID173216513
Molecular FormulaC22H29F17O4S2
Molecular Weight744.57 g/mol
Exact Mass744.12
IUPAC Name4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
SMILESCCCCC(S)(CCCC)C(=O)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
InChIInChI=1S/C14H28OS.C8HF17O3S/c1-6-8-10-14(16,11-9-7-2)12(15)13(3,4)5;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/h16H,6-11H2,1-5H3;(H,26,27,28)
InChIKeyGPQYBRHCIZABDP-UHFFFAOYSA-N
XLogP9.49
TPSA71.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.57
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid with MolForge

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Related Compounds

tetrakis(dibutyltin);tetrakis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid);dihydrate
CID 11355426
calcium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;hydride
CID 173344438
dodecyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid
CID 88828335
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;trimethyl(octadecyl)azanium
CID 88828317
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonic acid
CID 171930141
gallane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
CID 173196655
methanol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 144756171
sodium perfluoroheptanesulfonate
CID 87558139
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;zirconium
CID 174978551
1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid;hydrofluoride
CID 174742552
CID 87168941
CID 87168941
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;hydroiodide
CID 171922713

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid?
The IUPAC name of 4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid (CID 173216513) is 4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid.
What is the SMILES notation for 4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid?
The canonical SMILES for 4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid is CCCCC(S)(CCCC)C(=O)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 4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid?
The InChIKey is GPQYBRHCIZABDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28OS.C8HF17O3S/c1-6-8-10-14(16,11-9-7-2)12(15)13(3,4)5;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/h16H,6-11H2,1-5H3;(H,26,27,28).
What are the key properties of 4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid?
4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid has a molecular weight of 744.57 g/mol, XLogP of 9.49, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid is sourced from PubChem (CID 173216513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).