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

C17H18F17NaO4S — CID 138395041

IUPACsodium 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl 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.[Na+]
InChIInChI=1S/C17H19F17O4S.Na/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);/q;+1/p-1
InChIKeyDSTBBDUNFCTUIQ-UHFFFAOYSA-M
MW664.35 g/mol
LogP4.60
Rot. Bonds16

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

sodium 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl sulfate (PubChem CID 138395041) has the molecular formula C17H18F17NaO4S and a molecular weight of 664.35 g/mol. Its IUPAC name is sodium 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl sulfate.

Molecular Properties

Compound Namesodium 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl sulfate
PubChem CID138395041
Molecular FormulaC17H18F17NaO4S
Molecular Weight664.35 g/mol
Exact Mass664.06
IUPAC Namesodium 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl 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.[Na+]
InChIInChI=1S/C17H19F17O4S.Na/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);/q;+1/p-1
InChIKeyDSTBBDUNFCTUIQ-UHFFFAOYSA-M
XLogP4.60
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.35
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoroheptadecan-9-yl hydrogen sulfate
CID 138395042
Sodium trifluorododecyl sulfate
CID 129664678
9-(Trifluoromethylsulfonyloxy)decan-2-yl trifluoromethanesulfonate
CID 89439778
7-(Trifluoromethylsulfonyloxy)octan-2-yl trifluoromethanesulfonate
CID 89440078
8-(Trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate
CID 89440431
1-Fluorooctan-2-yl trifluoromethanesulfonate
CID 139775896
1,1,1-Trifluoroundecan-2-yl trifluoromethanesulfonate
CID 139974260
1,1,1-Trifluorononan-2-yl trifluoromethanesulfonate
CID 139974267
4-Chlorosulfinyloxy-5,5,14,14-tetrafluorooctadecane
CID 142761879
Tridecyl trifluoromethyl sulfate
CID 151934359
1,1,2,2,3,3,4,4-Octafluoropentyl sulfate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-pentadecafluorodecyl sulfate;2,2,3,3,4,4,5,5,6,6,7-undecafluorooctyl sulfate
CID 157313124
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 sodium 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl sulfate?
The IUPAC name of sodium 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl sulfate (CID 138395041) is sodium 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl sulfate.
What is the SMILES notation for sodium 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl sulfate?
The canonical SMILES for sodium 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl 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.[Na+].
What is the InChIKey of sodium 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl sulfate?
The InChIKey is DSTBBDUNFCTUIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19F17O4S.Na/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);/q;+1/p-1.
What are the key properties of sodium 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl sulfate?
sodium 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl sulfate has a molecular weight of 664.35 g/mol, XLogP of 4.60, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl sulfate is sourced from PubChem (CID 138395041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).