sodium 1,1,2,2,3,3,12,12,12-nonafluorododecyl sulfate

C12H16F9NaO4S — CID 159085950

IUPACsodium 1,1,2,2,3,3,12,12,12-nonafluorododecyl sulfate
SMILESO=S(=O)([O-])OC(F)(F)C(F)(F)C(F)(F)CCCCCCCCC(F)(F)F.[Na+]
InChIInChI=1S/C12H17F9O4S.Na/c13-9(14,11(18,19)12(20,21)25-26(22,23)24)7-5-3-1-2-4-6-8-10(15,16)17;/h1-8H2,(H,22,23,24);/q;+1/p-1
InChIKeyRWKFAROAMLCYEL-UHFFFAOYSA-M
MW450.30 g/mol
LogP2.01
Rot. Bonds12

About sodium 1,1,2,2,3,3,12,12,12-nonafluorododecyl sulfate

sodium 1,1,2,2,3,3,12,12,12-nonafluorododecyl sulfate (PubChem CID 159085950) has the molecular formula C12H16F9NaO4S and a molecular weight of 450.30 g/mol. Its IUPAC name is sodium 1,1,2,2,3,3,12,12,12-nonafluorododecyl sulfate.

Molecular Properties

Compound Namesodium 1,1,2,2,3,3,12,12,12-nonafluorododecyl sulfate
PubChem CID159085950
Molecular FormulaC12H16F9NaO4S
Molecular Weight450.30 g/mol
Exact Mass450.05
IUPAC Namesodium 1,1,2,2,3,3,12,12,12-nonafluorododecyl sulfate
SMILESO=S(=O)([O-])OC(F)(F)C(F)(F)C(F)(F)CCCCCCCCC(F)(F)F.[Na+]
InChIInChI=1S/C12H17F9O4S.Na/c13-9(14,11(18,19)12(20,21)25-26(22,23)24)7-5-3-1-2-4-6-8-10(15,16)17;/h1-8H2,(H,22,23,24);/q;+1/p-1
InChIKeyRWKFAROAMLCYEL-UHFFFAOYSA-M
XLogP2.01
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 52.01
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 1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoroundecane-1-sulfonate
CID 141492470
1,1,2,2,11,11,11-heptafluoroundecane-1-sulfonate
CID 154492518
lithium 1,1,2,2,9,9,9-heptafluorononane-1-sulfonate
CID 141492633
azanium 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonate
CID 141491973
azanium 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonate
CID 141492323
azanium 1,1,2,2,7,7,7-heptafluoroheptane-1-sulfonate
CID 141492423
dimethylazanium;1,1,2,2,3,3,10,10,10-nonafluorodecane-1-sulfonate
CID 141492551
1,1,2,2,3,3,9,9,9-nonafluorononane-1-sulfonate;pyridin-1-ium
CID 141492302
1,1,2,2,8,8,8-heptafluorooctane-1-sulfonate;tetraethylazanium
CID 141492168
dimethylazanium;1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecane-1-sulfonate
CID 141491998
azane;1,1,2,2,3,3,4,4,5,5,6,6,12,12,12-pentadecafluorododecane-1-sulfonic acid
CID 175159561
azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecane-1-sulfonic acid
CID 175161760

Frequently Asked Questions

What is the IUPAC name of sodium 1,1,2,2,3,3,12,12,12-nonafluorododecyl sulfate?
The IUPAC name of sodium 1,1,2,2,3,3,12,12,12-nonafluorododecyl sulfate (CID 159085950) is sodium 1,1,2,2,3,3,12,12,12-nonafluorododecyl sulfate.
What is the SMILES notation for sodium 1,1,2,2,3,3,12,12,12-nonafluorododecyl sulfate?
The canonical SMILES for sodium 1,1,2,2,3,3,12,12,12-nonafluorododecyl sulfate is O=S(=O)([O-])OC(F)(F)C(F)(F)C(F)(F)CCCCCCCCC(F)(F)F.[Na+].
What is the InChIKey of sodium 1,1,2,2,3,3,12,12,12-nonafluorododecyl sulfate?
The InChIKey is RWKFAROAMLCYEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17F9O4S.Na/c13-9(14,11(18,19)12(20,21)25-26(22,23)24)7-5-3-1-2-4-6-8-10(15,16)17;/h1-8H2,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 1,1,2,2,3,3,12,12,12-nonafluorododecyl sulfate?
sodium 1,1,2,2,3,3,12,12,12-nonafluorododecyl sulfate has a molecular weight of 450.30 g/mol, XLogP of 2.01, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,2,2,3,3,12,12,12-nonafluorododecyl sulfate is sourced from PubChem (CID 159085950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).