sodium 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexyl sulfate

C18H16F13NaO4S — CID 101450839

IUPACsodium 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexyl sulfate
SMILESCCCCC(COS(=O)(=O)[O-])c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C18H17F13O4S.Na/c1-2-3-4-11(9-35-36(32,33)34)10-5-7-12(8-6-10)13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31;/h5-8,11H,2-4,9H2,1H3,(H,32,33,34);/q;+1/p-1
InChIKeyCXGKIXAGELPLFY-UHFFFAOYSA-M
MW598.35 g/mol
LogP3.64
Rot. Bonds12

About sodium 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexyl sulfate

sodium 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexyl sulfate (PubChem CID 101450839) has the molecular formula C18H16F13NaO4S and a molecular weight of 598.35 g/mol. Its IUPAC name is sodium 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexyl sulfate.

Molecular Properties

Compound Namesodium 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexyl sulfate
PubChem CID101450839
Molecular FormulaC18H16F13NaO4S
Molecular Weight598.35 g/mol
Exact Mass598.05
IUPAC Namesodium 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexyl sulfate
SMILESCCCCC(COS(=O)(=O)[O-])c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C18H17F13O4S.Na/c1-2-3-4-11(9-35-36(32,33)34)10-5-7-12(8-6-10)13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31;/h5-8,11H,2-4,9H2,1H3,(H,32,33,34);/q;+1/p-1
InChIKeyCXGKIXAGELPLFY-UHFFFAOYSA-M
XLogP3.64
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexyl sulfate?
The IUPAC name of sodium 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexyl sulfate (CID 101450839) is sodium 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexyl sulfate.
What is the SMILES notation for sodium 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexyl sulfate?
The canonical SMILES for sodium 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexyl sulfate is CCCCC(COS(=O)(=O)[O-])c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexyl sulfate?
The InChIKey is CXGKIXAGELPLFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17F13O4S.Na/c1-2-3-4-11(9-35-36(32,33)34)10-5-7-12(8-6-10)13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31;/h5-8,11H,2-4,9H2,1H3,(H,32,33,34);/q;+1/p-1.
What are the key properties of sodium 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexyl sulfate?
sodium 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexyl sulfate has a molecular weight of 598.35 g/mol, XLogP of 3.64, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexyl sulfate is sourced from PubChem (CID 101450839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).