1,1,2,2,11,11,11-heptafluoroundecane-1-sulfonate

C11H16F7O3S- — CID 154492518

IUPAC1,1,2,2,11,11,11-heptafluoroundecane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)CCCCCCCCC(F)(F)F
InChIInChI=1S/C11H17F7O3S/c12-9(13,11(17,18)22(19,20)21)7-5-3-1-2-4-6-8-10(14,15)16/h1-8H2,(H,19,20,21)/p-1
InChIKeyLNHXVFCGOHDKFH-UHFFFAOYSA-M
MW361.30 g/mol
LogP4.44
Rot. Bonds10

About 1,1,2,2,11,11,11-heptafluoroundecane-1-sulfonate

1,1,2,2,11,11,11-heptafluoroundecane-1-sulfonate (PubChem CID 154492518) has the molecular formula C11H16F7O3S- and a molecular weight of 361.30 g/mol. Its IUPAC name is 1,1,2,2,11,11,11-heptafluoroundecane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,11,11,11-heptafluoroundecane-1-sulfonate
PubChem CID154492518
Molecular FormulaC11H16F7O3S-
Molecular Weight361.30 g/mol
Exact Mass361.07
IUPAC Name1,1,2,2,11,11,11-heptafluoroundecane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)CCCCCCCCC(F)(F)F
InChIInChI=1S/C11H17F7O3S/c12-9(13,11(17,18)22(19,20)21)7-5-3-1-2-4-6-8-10(14,15)16/h1-8H2,(H,19,20,21)/p-1
InChIKeyLNHXVFCGOHDKFH-UHFFFAOYSA-M
XLogP4.44
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,11,11,11-heptafluoroundecane-1-sulfonate?
The IUPAC name of 1,1,2,2,11,11,11-heptafluoroundecane-1-sulfonate (CID 154492518) is 1,1,2,2,11,11,11-heptafluoroundecane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,11,11,11-heptafluoroundecane-1-sulfonate?
The canonical SMILES for 1,1,2,2,11,11,11-heptafluoroundecane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)CCCCCCCCC(F)(F)F.
What is the InChIKey of 1,1,2,2,11,11,11-heptafluoroundecane-1-sulfonate?
The InChIKey is LNHXVFCGOHDKFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17F7O3S/c12-9(13,11(17,18)22(19,20)21)7-5-3-1-2-4-6-8-10(14,15)16/h1-8H2,(H,19,20,21)/p-1.
What are the key properties of 1,1,2,2,11,11,11-heptafluoroundecane-1-sulfonate?
1,1,2,2,11,11,11-heptafluoroundecane-1-sulfonate has a molecular weight of 361.30 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,11,11,11-heptafluoroundecane-1-sulfonate is sourced from PubChem (CID 154492518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).