1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl methyl sulfate

C9H3F17O4S — CID 134426835

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl methyl sulfate
SMILESCOS(=O)(=O)OC(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/C9H3F17O4S/c1-29-31(27,28)30-9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h1H3
InChIKeyDYEQFEVDWPQQCO-UHFFFAOYSA-N
MW530.15 g/mol
LogP4.86
Rot. Bonds9

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl methyl sulfate

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl methyl sulfate (PubChem CID 134426835) has the molecular formula C9H3F17O4S and a molecular weight of 530.15 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl methyl sulfate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl methyl sulfate
PubChem CID134426835
Molecular FormulaC9H3F17O4S
Molecular Weight530.15 g/mol
Exact Mass529.95
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl methyl sulfate
SMILESCOS(=O)(=O)OC(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/C9H3F17O4S/c1-29-31(27,28)30-9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h1H3
InChIKeyDYEQFEVDWPQQCO-UHFFFAOYSA-N
XLogP4.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.15
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl ethanesulfonate
CID 155355131
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecyl hydrogen sulfate
CID 175164500
sodium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl ethanesulfonate
CID 175088182
1,1,2,2,3,3,3-heptafluoropropyl methanesulfonate
CID 87623488
1-chlorosulfonyloxy-1,1,2,2,3,3,3-heptafluoropropane
CID 24972775
tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 174625555
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylperoxy)heptane
CID 139654060
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)decane
CID 18625066
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy sulfamate
CID 91069602
1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)ethanesulfonic acid
CID 162679396
1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethanesulfonic acid
CID 22568764
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-docosafluorodecane;trifluoromethanesulfonic acid
CID 87936901

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl methyl sulfate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl methyl sulfate (CID 134426835) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl methyl sulfate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl methyl sulfate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl methyl sulfate is COS(=O)(=O)OC(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 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl methyl sulfate?
The InChIKey is DYEQFEVDWPQQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F17O4S/c1-29-31(27,28)30-9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h1H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl methyl sulfate?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl methyl sulfate has a molecular weight of 530.15 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl methyl sulfate is sourced from PubChem (CID 134426835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).