9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl hydrogen sulfate

C16H17F17O4S — CID 102212814

IUPAC9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl hydrogen sulfate
SMILESCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)O
InChIInChI=1S/C16H17F17O4S/c1-2-3-4-5-8(37-38(34,35)36)6-7-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h8H,2-7H2,1H3,(H,34,35,36)
InChIKeyTXNTUAZQSZEJGM-UHFFFAOYSA-N
MW628.34 g/mol
LogP7.54
Rot. Bonds15

About 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl hydrogen sulfate

9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl hydrogen sulfate (PubChem CID 102212814) has the molecular formula C16H17F17O4S and a molecular weight of 628.34 g/mol. Its IUPAC name is 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl hydrogen sulfate.

Molecular Properties

Compound Name9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl hydrogen sulfate
PubChem CID102212814
Molecular FormulaC16H17F17O4S
Molecular Weight628.34 g/mol
Exact Mass628.06
IUPAC Name9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl hydrogen sulfate
SMILESCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)O
InChIInChI=1S/C16H17F17O4S/c1-2-3-4-5-8(37-38(34,35)36)6-7-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h8H,2-7H2,1H3,(H,34,35,36)
InChIKeyTXNTUAZQSZEJGM-UHFFFAOYSA-N
XLogP7.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.34
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9,9,10,10,11,11,12,12,12-nonafluorododecan-6-yl hydrogen sulfate
CID 101133531
sodium 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl sulfate
CID 102212813
dodecan-5-yl hydrogen sulfate;zinc
CID 174762801
1-hydroxyhenicosan-3-yl hydrogen sulfate
CID 150445681
9,9,10,10,11,11,12,12,12-nonafluorododecan-6-ol
CID 86219276
decan-3-yl hydrogen sulfate
CID 88755449
2-oxononadecan-10-yl hydrogen sulfate
CID 158336090
decan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate
CID 162150840
1,1,1,2,2,3-hexafluoroundecan-4-yl hydrogen sulfate
CID 175684928
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-(trimethoxymethyl)hexadecane
CID 150320686
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorooctacosane
CID 99647814
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorotridecane
CID 15266676

Frequently Asked Questions

What is the IUPAC name of 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl hydrogen sulfate?
The IUPAC name of 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl hydrogen sulfate (CID 102212814) is 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl hydrogen sulfate.
What is the SMILES notation for 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl hydrogen sulfate?
The canonical SMILES for 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl hydrogen sulfate is CCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)O.
What is the InChIKey of 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl hydrogen sulfate?
The InChIKey is TXNTUAZQSZEJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F17O4S/c1-2-3-4-5-8(37-38(34,35)36)6-7-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h8H,2-7H2,1H3,(H,34,35,36).
What are the key properties of 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl hydrogen sulfate?
9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl hydrogen sulfate has a molecular weight of 628.34 g/mol, XLogP of 7.54, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl hydrogen sulfate is sourced from PubChem (CID 102212814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).