sodium 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]hexyl sulfate

C16H16F9NaO4S — CID 101133516

IUPACsodium 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]hexyl sulfate
SMILESCCCCCC(OS(=O)(=O)[O-])c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C16H17F9O4S.Na/c1-2-3-4-5-12(29-30(26,27)28)10-6-8-11(9-7-10)13(17,18)14(19,20)15(21,22)16(23,24)25;/h6-9,12H,2-5H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKeyQEIUQUGIOZKYLQ-UHFFFAOYSA-M
MW498.34 g/mol
LogP2.71
Rot. Bonds10

About sodium 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]hexyl sulfate

sodium 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]hexyl sulfate (PubChem CID 101133516) has the molecular formula C16H16F9NaO4S and a molecular weight of 498.34 g/mol. Its IUPAC name is sodium 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]hexyl sulfate.

Molecular Properties

Compound Namesodium 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]hexyl sulfate
PubChem CID101133516
Molecular FormulaC16H16F9NaO4S
Molecular Weight498.34 g/mol
Exact Mass498.05
IUPAC Namesodium 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]hexyl sulfate
SMILESCCCCCC(OS(=O)(=O)[O-])c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C16H17F9O4S.Na/c1-2-3-4-5-12(29-30(26,27)28)10-6-8-11(9-7-10)13(17,18)14(19,20)15(21,22)16(23,24)25;/h6-9,12H,2-5H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKeyQEIUQUGIOZKYLQ-UHFFFAOYSA-M
XLogP2.71
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.34
LogP ≤ 52.71
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'}

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Related Compounds

sodium 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexyl sulfate
CID 101450839
2-[2-[2-[2-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 71412878
1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]octane-2-sulfonic acid
CID 100929519
sodium 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl sulfate
CID 102212813
disodium;1,10-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,10-dioxodecane-2,9-disulfonate
CID 102511173
ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]propanoate
CID 15062347
[(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
CID 122394942
1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene
CID 154349381
sodium tetratriacontan-17-yl sulfate
CID 23708197
sodium nonacosan-15-yl sulfate
CID 175684938
sodium nonadecan-5-yl sulfate
CID 175685922
sodium octadecan-5-yl sulfate
CID 172840129

Frequently Asked Questions

What is the IUPAC name of sodium 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]hexyl sulfate?
The IUPAC name of sodium 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]hexyl sulfate (CID 101133516) is sodium 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]hexyl sulfate.
What is the SMILES notation for sodium 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]hexyl sulfate?
The canonical SMILES for sodium 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]hexyl sulfate is CCCCCC(OS(=O)(=O)[O-])c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]hexyl sulfate?
The InChIKey is QEIUQUGIOZKYLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17F9O4S.Na/c1-2-3-4-5-12(29-30(26,27)28)10-6-8-11(9-7-10)13(17,18)14(19,20)15(21,22)16(23,24)25;/h6-9,12H,2-5H2,1H3,(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]hexyl sulfate?
sodium 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]hexyl sulfate has a molecular weight of 498.34 g/mol, XLogP of 2.71, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]hexyl sulfate is sourced from PubChem (CID 101133516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).