9,9,10,10,11,11,12,12,12-nonafluorododecan-6-yl hydrogen sulfate

C12H17F9O4S — CID 101133531

IUPAC9,9,10,10,11,11,12,12,12-nonafluorododecan-6-yl hydrogen sulfate
SMILESCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)O
InChIInChI=1S/C12H17F9O4S/c1-2-3-4-5-8(25-26(22,23)24)6-7-9(13,14)10(15,16)11(17,18)12(19,20)21/h8H,2-7H2,1H3,(H,22,23,24)
InChIKeySRFYIDKLVZARHF-UHFFFAOYSA-N
MW428.31 g/mol
LogP5.00
Rot. Bonds11

About 9,9,10,10,11,11,12,12,12-nonafluorododecan-6-yl hydrogen sulfate

9,9,10,10,11,11,12,12,12-nonafluorododecan-6-yl hydrogen sulfate (PubChem CID 101133531) has the molecular formula C12H17F9O4S and a molecular weight of 428.31 g/mol. Its IUPAC name is 9,9,10,10,11,11,12,12,12-nonafluorododecan-6-yl hydrogen sulfate.

Molecular Properties

Compound Name9,9,10,10,11,11,12,12,12-nonafluorododecan-6-yl hydrogen sulfate
PubChem CID101133531
Molecular FormulaC12H17F9O4S
Molecular Weight428.31 g/mol
Exact Mass428.07
IUPAC Name9,9,10,10,11,11,12,12,12-nonafluorododecan-6-yl hydrogen sulfate
SMILESCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)O
InChIInChI=1S/C12H17F9O4S/c1-2-3-4-5-8(25-26(22,23)24)6-7-9(13,14)10(15,16)11(17,18)12(19,20)21/h8H,2-7H2,1H3,(H,22,23,24)
InChIKeySRFYIDKLVZARHF-UHFFFAOYSA-N
XLogP5.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.31
LogP ≤ 55.00
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

9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl hydrogen sulfate
CID 102212814
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
dimethyl(2-sulfooxydodecyl)sulfanium
CID 134927998
1-(dimethylamino)tetradecan-2-yl hydrogen sulfate
CID 88639547
octadecan-9-yl sulfo sulfate
CID 154422856

Frequently Asked Questions

What is the IUPAC name of 9,9,10,10,11,11,12,12,12-nonafluorododecan-6-yl hydrogen sulfate?
The IUPAC name of 9,9,10,10,11,11,12,12,12-nonafluorododecan-6-yl hydrogen sulfate (CID 101133531) is 9,9,10,10,11,11,12,12,12-nonafluorododecan-6-yl hydrogen sulfate.
What is the SMILES notation for 9,9,10,10,11,11,12,12,12-nonafluorododecan-6-yl hydrogen sulfate?
The canonical SMILES for 9,9,10,10,11,11,12,12,12-nonafluorododecan-6-yl hydrogen sulfate is CCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)O.
What is the InChIKey of 9,9,10,10,11,11,12,12,12-nonafluorododecan-6-yl hydrogen sulfate?
The InChIKey is SRFYIDKLVZARHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F9O4S/c1-2-3-4-5-8(25-26(22,23)24)6-7-9(13,14)10(15,16)11(17,18)12(19,20)21/h8H,2-7H2,1H3,(H,22,23,24).
What are the key properties of 9,9,10,10,11,11,12,12,12-nonafluorododecan-6-yl hydrogen sulfate?
9,9,10,10,11,11,12,12,12-nonafluorododecan-6-yl hydrogen sulfate has a molecular weight of 428.31 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,10,10,11,11,12,12,12-nonafluorododecan-6-yl hydrogen sulfate is sourced from PubChem (CID 101133531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).