5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethoxy)-5-oxopentanoate

C16H12F17O4S- — CID 162489743

IUPAC5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethoxy)-5-oxopentanoate
SMILESO=C([O-])CCCC(=O)OCSCCC(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/C16H13F17O4S/c17-9(18,4-5-38-6-37-8(36)3-1-2-7(34)35)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-6H2,(H,34,35)/p-1
InChIKeyXVYBUFRJQFNGAZ-UHFFFAOYSA-M
MW623.30 g/mol
LogP5.54
Rot. Bonds15

About 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethoxy)-5-oxopentanoate

5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethoxy)-5-oxopentanoate (PubChem CID 162489743) has the molecular formula C16H12F17O4S- and a molecular weight of 623.30 g/mol. Its IUPAC name is 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethoxy)-5-oxopentanoate.

Molecular Properties

Compound Name5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethoxy)-5-oxopentanoate
PubChem CID162489743
Molecular FormulaC16H12F17O4S-
Molecular Weight623.30 g/mol
Exact Mass623.02
IUPAC Name5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethoxy)-5-oxopentanoate
SMILESO=C([O-])CCCC(=O)OCSCCC(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/C16H13F17O4S/c17-9(18,4-5-38-6-37-8(36)3-1-2-7(34)35)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-6H2,(H,34,35)/p-1
InChIKeyXVYBUFRJQFNGAZ-UHFFFAOYSA-M
XLogP5.54
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.30
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 3764764
[amino(dimethylamino)methylidene]-dimethylazanium;6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexanoate
CID 163608551
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid
CID 23533173
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)propanoic acid
CID 101007593
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18-heptatriacontafluoro-20-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)icosane
CID 163324947
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)acetic acid
CID 163324099
[(5S)-5-amino-5-carboxypentyl]azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate
CID 163497456
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl carbonate
CID 158963713
2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 10303542
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)ethylphosphonic acid
CID 163324485
bis(2-hydroxyethyl)-(hydroxymethyl)azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate
CID 163824565
5-(chloromethoxy)-5-oxopentanoate
CID 71403842

Frequently Asked Questions

What is the IUPAC name of 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethoxy)-5-oxopentanoate?
The IUPAC name of 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethoxy)-5-oxopentanoate (CID 162489743) is 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethoxy)-5-oxopentanoate.
What is the SMILES notation for 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethoxy)-5-oxopentanoate?
The canonical SMILES for 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethoxy)-5-oxopentanoate is O=C([O-])CCCC(=O)OCSCCC(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 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethoxy)-5-oxopentanoate?
The InChIKey is XVYBUFRJQFNGAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13F17O4S/c17-9(18,4-5-38-6-37-8(36)3-1-2-7(34)35)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-6H2,(H,34,35)/p-1.
What are the key properties of 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethoxy)-5-oxopentanoate?
5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethoxy)-5-oxopentanoate has a molecular weight of 623.30 g/mol, XLogP of 5.54, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethoxy)-5-oxopentanoate is sourced from PubChem (CID 162489743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).