1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl hydrogen sulfate

C17H19F17O4S — CID 138395042

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl hydrogen sulfate
SMILESCCCCCCCCC(OS(=O)(=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/C17H19F17O4S/c1-2-3-4-5-6-7-8-9(38-39(35,36)37)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h9H,2-8H2,1H3,(H,35,36,37)
InChIKeyBMOJZJACBDQBEC-UHFFFAOYSA-N
MW642.37 g/mol
LogP7.93
Rot. Bonds16

About 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl hydrogen sulfate

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl hydrogen sulfate (PubChem CID 138395042) has the molecular formula C17H19F17O4S and a molecular weight of 642.37 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl hydrogen sulfate.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl hydrogen sulfate
PubChem CID138395042
Molecular FormulaC17H19F17O4S
Molecular Weight642.37 g/mol
Exact Mass642.07
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl hydrogen sulfate
SMILESCCCCCCCCC(OS(=O)(=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/C17H19F17O4S/c1-2-3-4-5-6-7-8-9(38-39(35,36)37)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h9H,2-8H2,1H3,(H,35,36,37)
InChIKeyBMOJZJACBDQBEC-UHFFFAOYSA-N
XLogP7.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.37
LogP ≤ 57.93
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'}

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl hydrogen sulfate with MolForge

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Related Compounds

1-(Perfluorooctyl)nonanol sulfate sodium
CID 138395041
C10H12O4SF10
CID 163324516
C8H10O4SF8
CID 163324520
Hexadecan-2-yl hydrogen sulfate
CID 165569
2,2,3,3,4,4,5,5,6,6,7-Undecafluorooctyl hydrogen sulfate
CID 89770855
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-Pentadecafluorodecyl hydrogen sulfate
CID 89770856
2,2,3,3,4,4,5,5,6,6,7,8,8,9-Tetradecafluorodecyl hydrogen sulfate
CID 130409244
4-Chlorosulfinyloxy-5,5,14,14-tetrafluorooctadecane
CID 142761879
15-(1,1,2,2,2-Pentafluoroethoxy)pentadecyl hydrogen sulfate
CID 145829591
Hexadecan-4-yl hydrogen sulfate
CID 154632542
12,12-Difluorododecyl hydrogen sulfate
CID 157610508
1,1,2,2,3,3,4,4-Octafluoropentyl sulfate;2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl sulfate;2,2,3,3,4,4,5,5,6,6,7-undecafluorooctyl sulfate
CID 159714658

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl hydrogen sulfate?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl hydrogen sulfate (CID 138395042) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl hydrogen sulfate.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl hydrogen sulfate?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl hydrogen sulfate is CCCCCCCCC(OS(=O)(=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 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl hydrogen sulfate?
The InChIKey is BMOJZJACBDQBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F17O4S/c1-2-3-4-5-6-7-8-9(38-39(35,36)37)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h9H,2-8H2,1H3,(H,35,36,37).
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl hydrogen sulfate?
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl hydrogen sulfate has a molecular weight of 642.37 g/mol, XLogP of 7.93, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl hydrogen sulfate is sourced from PubChem (CID 138395042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).