sodium 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoroundecyl sulfate

C11H11F12NaO4S — CID 101102715

IUPACsodium 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoroundecyl sulfate
SMILESCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H12F12O4S.Na/c1-2-6(12,13)8(16,17)10(20,21)11(22,23)9(18,19)7(14,15)4-3-5-27-28(24,25)26;/h2-5H2,1H3,(H,24,25,26);/q;+1/p-1
InChIKeyDTDVHAMXVBNRPK-UHFFFAOYSA-M
MW490.24 g/mol
LogP1.47
Rot. Bonds11

About sodium 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoroundecyl sulfate

sodium 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoroundecyl sulfate (PubChem CID 101102715) has the molecular formula C11H11F12NaO4S and a molecular weight of 490.24 g/mol. Its IUPAC name is sodium 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoroundecyl sulfate.

Molecular Properties

Compound Namesodium 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoroundecyl sulfate
PubChem CID101102715
Molecular FormulaC11H11F12NaO4S
Molecular Weight490.24 g/mol
Exact Mass490.01
IUPAC Namesodium 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoroundecyl sulfate
SMILESCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H12F12O4S.Na/c1-2-6(12,13)8(16,17)10(20,21)11(22,23)9(18,19)7(14,15)4-3-5-27-28(24,25)26;/h2-5H2,1H3,(H,24,25,26);/q;+1/p-1
InChIKeyDTDVHAMXVBNRPK-UHFFFAOYSA-M
XLogP1.47
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.24
LogP ≤ 51.47
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

8:2 FTOH-Sulfate
CID 15936172
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl hydrogen sulfate
CID 91350838
Potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl sulfate
CID 71750811
Potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate
CID 71750813
Sodium 2,2,3,3,4,4,5,5,6,6,7,7adodecafluoroheptyl sulfate
CID 101089828
1-(Perfluorooctyl)nonanol sulfate sodium
CID 138395041
1h,1h,2h,2h-perfluorotetradecanol sulfate ammonium salt
CID 138395091
Ammonium 2-(perfluorodecanyl)ethylsulfate (1:1)
CID 138395093
1h,1h,2h,2h-perfluorodecanol sulfate ammonium salt
CID 138395094
1h,1h,2h,2h-perfluorooctanol sulfate ammonium salt
CID 138395095
10:2 Fluorotelomer sulfate
CID 22639323
12:2 Fluorotelomer sulfate
CID 138395092

Frequently Asked Questions

What is the IUPAC name of sodium 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoroundecyl sulfate?
The IUPAC name of sodium 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoroundecyl sulfate (CID 101102715) is sodium 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoroundecyl sulfate.
What is the SMILES notation for sodium 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoroundecyl sulfate?
The canonical SMILES for sodium 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoroundecyl sulfate is CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoroundecyl sulfate?
The InChIKey is DTDVHAMXVBNRPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12F12O4S.Na/c1-2-6(12,13)8(16,17)10(20,21)11(22,23)9(18,19)7(14,15)4-3-5-27-28(24,25)26;/h2-5H2,1H3,(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoroundecyl sulfate?
sodium 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoroundecyl sulfate has a molecular weight of 490.24 g/mol, XLogP of 1.47, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoroundecyl sulfate is sourced from PubChem (CID 101102715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).