undec-3-en-3-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C15H21F9O3S — CID 142784275

IUPACundec-3-en-3-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCCC=C(CC)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H21F9O3S/c1-3-5-6-7-8-9-10-11(4-2)27-28(25,26)15(23,24)13(18,19)12(16,17)14(20,21)22/h10H,3-9H2,1-2H3
InChIKeyCTMDZJHDASWNKV-UHFFFAOYSA-N
MW452.38 g/mol
LogP6.41
Rot. Bonds12

About undec-3-en-3-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

undec-3-en-3-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 142784275) has the molecular formula C15H21F9O3S and a molecular weight of 452.38 g/mol. Its IUPAC name is undec-3-en-3-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Nameundec-3-en-3-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID142784275
Molecular FormulaC15H21F9O3S
Molecular Weight452.38 g/mol
Exact Mass452.11
IUPAC Nameundec-3-en-3-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCCC=C(CC)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H21F9O3S/c1-3-5-6-7-8-9-10-11(4-2)27-28(25,26)15(23,24)13(18,19)12(16,17)14(20,21)22/h10H,3-9H2,1-2H3
InChIKeyCTMDZJHDASWNKV-UHFFFAOYSA-N
XLogP6.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of undec-3-en-3-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of undec-3-en-3-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 142784275) is undec-3-en-3-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for undec-3-en-3-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for undec-3-en-3-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCCCCC=C(CC)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of undec-3-en-3-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is CTMDZJHDASWNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F9O3S/c1-3-5-6-7-8-9-10-11(4-2)27-28(25,26)15(23,24)13(18,19)12(16,17)14(20,21)22/h10H,3-9H2,1-2H3.
What are the key properties of undec-3-en-3-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
undec-3-en-3-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 452.38 g/mol, XLogP of 6.41, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undec-3-en-3-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 142784275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).