sodium 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl sulfate

C16H16F17NaO4S — CID 102212813

IUPACsodium 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl sulfate
SMILESCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H17F17O4S.Na/c1-2-3-4-5-8(37-38(34,35)36)6-7-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33;/h8H,2-7H2,1H3,(H,34,35,36);/q;+1/p-1
InChIKeyAQPMYUGBTWEDNO-UHFFFAOYSA-M
MW650.32 g/mol
LogP4.21
Rot. Bonds15

About sodium 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl sulfate

sodium 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl sulfate (PubChem CID 102212813) has the molecular formula C16H16F17NaO4S and a molecular weight of 650.32 g/mol. Its IUPAC name is sodium 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl sulfate.

Molecular Properties

Compound Namesodium 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl sulfate
PubChem CID102212813
Molecular FormulaC16H16F17NaO4S
Molecular Weight650.32 g/mol
Exact Mass650.04
IUPAC Namesodium 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl sulfate
SMILESCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H17F17O4S.Na/c1-2-3-4-5-8(37-38(34,35)36)6-7-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33;/h8H,2-7H2,1H3,(H,34,35,36);/q;+1/p-1
InChIKeyAQPMYUGBTWEDNO-UHFFFAOYSA-M
XLogP4.21
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.32
LogP ≤ 54.21
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 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl sulfate with MolForge

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Related Compounds

9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl hydrogen sulfate
CID 102212814
9,9,10,10,11,11,12,12,12-nonafluorododecan-6-yl hydrogen sulfate
CID 101133531
sodium nonacosan-15-yl sulfate
CID 175684938
sodium tetratriacontan-17-yl sulfate
CID 23708197
sodium nonadecan-5-yl sulfate
CID 175685922
sodium octadecan-5-yl sulfate
CID 172840129
sodium [(4R)-octan-4-yl] sulfate
CID 101368575
sodium 1-carboxyheptadecan-8-yl sulfate
CID 23668646
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-isocyanatohenicosane
CID 100924586
sodium 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]hexyl sulfate
CID 101133516
9,9,10,10,11,11,12,12,12-nonafluorododecan-6-ol
CID 86219276
disodium;20-sulfonatooxyicosan-5-yl sulfate
CID 23426304

Frequently Asked Questions

What is the IUPAC name of sodium 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl sulfate?
The IUPAC name of sodium 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl sulfate (CID 102212813) is sodium 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl sulfate.
What is the SMILES notation for sodium 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl sulfate?
The canonical SMILES for sodium 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl sulfate is CCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl sulfate?
The InChIKey is AQPMYUGBTWEDNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17F17O4S.Na/c1-2-3-4-5-8(37-38(34,35)36)6-7-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33;/h8H,2-7H2,1H3,(H,34,35,36);/q;+1/p-1.
What are the key properties of sodium 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl sulfate?
sodium 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl sulfate has a molecular weight of 650.32 g/mol, XLogP of 4.21, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl sulfate is sourced from PubChem (CID 102212813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).