1,1,1,2,2,3-hexafluoroundecan-4-yl hydrogen sulfate

C11H18F6O4S — CID 175684928

IUPAC1,1,1,2,2,3-hexafluoroundecan-4-yl hydrogen sulfate
SMILESCCCCCCCC(OS(=O)(=O)O)C(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H18F6O4S/c1-2-3-4-5-6-7-8(21-22(18,19)20)9(12)10(13,14)11(15,16)17/h8-9H,2-7H2,1H3,(H,18,19,20)
InChIKeyZVDVENAXKDIRFB-UHFFFAOYSA-N
MW360.32 g/mol
LogP4.07
Rot. Bonds10

About 1,1,1,2,2,3-hexafluoroundecan-4-yl hydrogen sulfate

1,1,1,2,2,3-hexafluoroundecan-4-yl hydrogen sulfate (PubChem CID 175684928) has the molecular formula C11H18F6O4S and a molecular weight of 360.32 g/mol. Its IUPAC name is 1,1,1,2,2,3-hexafluoroundecan-4-yl hydrogen sulfate.

Molecular Properties

Compound Name1,1,1,2,2,3-hexafluoroundecan-4-yl hydrogen sulfate
PubChem CID175684928
Molecular FormulaC11H18F6O4S
Molecular Weight360.32 g/mol
Exact Mass360.08
IUPAC Name1,1,1,2,2,3-hexafluoroundecan-4-yl hydrogen sulfate
SMILESCCCCCCCC(OS(=O)(=O)O)C(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H18F6O4S/c1-2-3-4-5-6-7-8(21-22(18,19)20)9(12)10(13,14)11(15,16)17/h8-9H,2-7H2,1H3,(H,18,19,20)
InChIKeyZVDVENAXKDIRFB-UHFFFAOYSA-N
XLogP4.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 54.07
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

2-methyldecan-3-yl hydrogen sulfate
CID 154505461
2-sulfooxydecan-3-yl hydrogen sulfate
CID 21409613
7-hydroxyheptadecan-8-yl hydrogen sulfate
CID 158526306
9,9,10,10,11,11,12,12,12-nonafluorododecan-6-yl hydrogen sulfate
CID 101133531
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
1-fluorononyl trifluoromethanesulfonate
CID 122369701
decan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate
CID 162150840
9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl hydrogen sulfate
CID 102212814
dodecan-5-yl hydrogen sulfate;zinc
CID 174762801
decan-3-yl hydrogen sulfate
CID 88755449
(15-decyl-14-fluorooctacosan-14-yl) hydrogen sulfate
CID 175528705
3-methyltridecan-2-yl hydrogen sulfate
CID 134207540

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3-hexafluoroundecan-4-yl hydrogen sulfate?
The IUPAC name of 1,1,1,2,2,3-hexafluoroundecan-4-yl hydrogen sulfate (CID 175684928) is 1,1,1,2,2,3-hexafluoroundecan-4-yl hydrogen sulfate.
What is the SMILES notation for 1,1,1,2,2,3-hexafluoroundecan-4-yl hydrogen sulfate?
The canonical SMILES for 1,1,1,2,2,3-hexafluoroundecan-4-yl hydrogen sulfate is CCCCCCCC(OS(=O)(=O)O)C(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3-hexafluoroundecan-4-yl hydrogen sulfate?
The InChIKey is ZVDVENAXKDIRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F6O4S/c1-2-3-4-5-6-7-8(21-22(18,19)20)9(12)10(13,14)11(15,16)17/h8-9H,2-7H2,1H3,(H,18,19,20).
What are the key properties of 1,1,1,2,2,3-hexafluoroundecan-4-yl hydrogen sulfate?
1,1,1,2,2,3-hexafluoroundecan-4-yl hydrogen sulfate has a molecular weight of 360.32 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3-hexafluoroundecan-4-yl hydrogen sulfate is sourced from PubChem (CID 175684928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).