1,1,2,2,3,3,4-heptafluorododecane-1-sulfonic acid

C12H19F7O3S — CID 122480783

IUPAC1,1,2,2,3,3,4-heptafluorododecane-1-sulfonic acid
SMILESCCCCCCCCC(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H19F7O3S/c1-2-3-4-5-6-7-8-9(13)10(14,15)11(16,17)12(18,19)23(20,21)22/h9H,2-8H2,1H3,(H,20,21,22)
InChIKeyWTZLUNRXNQVAAN-UHFFFAOYSA-N
MW376.33 g/mol
LogP4.83
Rot. Bonds11

About 1,1,2,2,3,3,4-heptafluorododecane-1-sulfonic acid

1,1,2,2,3,3,4-heptafluorododecane-1-sulfonic acid (PubChem CID 122480783) has the molecular formula C12H19F7O3S and a molecular weight of 376.33 g/mol. Its IUPAC name is 1,1,2,2,3,3,4-heptafluorododecane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4-heptafluorododecane-1-sulfonic acid
PubChem CID122480783
Molecular FormulaC12H19F7O3S
Molecular Weight376.33 g/mol
Exact Mass376.09
IUPAC Name1,1,2,2,3,3,4-heptafluorododecane-1-sulfonic acid
SMILESCCCCCCCCC(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H19F7O3S/c1-2-3-4-5-6-7-8-9(13)10(14,15)11(16,17)12(18,19)23(20,21)22/h9H,2-8H2,1H3,(H,20,21,22)
InChIKeyWTZLUNRXNQVAAN-UHFFFAOYSA-N
XLogP4.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1,1,2,2,3,3,4-heptafluorononane-1-sulfonic acid
CID 122480823
1,1,2,2,3,3,4,4,5,5,6-undecafluorododecane-1-sulfonic acid
CID 122480856
azane;1,1,2,2,3,3,4,4,5,12,12,12-dodecafluorododecane-1-sulfonic acid
CID 175157494
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid
CID 171932052
1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium
CID 122482084
lithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate
CID 122481588
2,2,3,3,4,4,5-heptafluoroundecanoic acid
CID 175755726
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonic acid
CID 171922704
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-nonadecafluoroicosan-1-ol
CID 54151908
N-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid
CID 171922644
2-(8-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,9-hexadecafluorohexadecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 175187693
1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-sulfonic acid
CID 122480896

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4-heptafluorododecane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4-heptafluorododecane-1-sulfonic acid (CID 122480783) is 1,1,2,2,3,3,4-heptafluorododecane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4-heptafluorododecane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4-heptafluorododecane-1-sulfonic acid is CCCCCCCCC(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,2,3,3,4-heptafluorododecane-1-sulfonic acid?
The InChIKey is WTZLUNRXNQVAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F7O3S/c1-2-3-4-5-6-7-8-9(13)10(14,15)11(16,17)12(18,19)23(20,21)22/h9H,2-8H2,1H3,(H,20,21,22).
What are the key properties of 1,1,2,2,3,3,4-heptafluorododecane-1-sulfonic acid?
1,1,2,2,3,3,4-heptafluorododecane-1-sulfonic acid has a molecular weight of 376.33 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4-heptafluorododecane-1-sulfonic acid is sourced from PubChem (CID 122480783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).