(1-cyanoazulen-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C15H6F9NO3S — CID 10765996

IUPAC(1-cyanoazulen-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESN#Cc1ccc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1-2
InChIInChI=1S/C15H6F9NO3S/c16-12(17,14(20,21)22)13(18,19)15(23,24)29(26,27)28-10-4-3-8-1-2-9(7-25)11(8)6-5-10/h1-6H
InChIKeyTVRWQUDUFMNLNK-UHFFFAOYSA-N
MW451.27 g/mol
LogP4.80
Rot. Bonds5

About (1-cyanoazulen-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(1-cyanoazulen-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 10765996) has the molecular formula C15H6F9NO3S and a molecular weight of 451.27 g/mol. Its IUPAC name is (1-cyanoazulen-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(1-cyanoazulen-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID10765996
Molecular FormulaC15H6F9NO3S
Molecular Weight451.27 g/mol
Exact Mass450.99
IUPAC Name(1-cyanoazulen-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESN#Cc1ccc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1-2
InChIInChI=1S/C15H6F9NO3S/c16-12(17,14(20,21)22)13(18,19)15(23,24)29(26,27)28-10-4-3-8-1-2-9(7-25)11(8)6-5-10/h1-6H
InChIKeyTVRWQUDUFMNLNK-UHFFFAOYSA-N
XLogP4.80
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.27
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (1-cyanoazulen-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (1-cyanoazulen-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 10765996) is (1-cyanoazulen-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (1-cyanoazulen-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (1-cyanoazulen-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is N#Cc1ccc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1-2.
What is the InChIKey of (1-cyanoazulen-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is TVRWQUDUFMNLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F9NO3S/c16-12(17,14(20,21)22)13(18,19)15(23,24)29(26,27)28-10-4-3-8-1-2-9(7-25)11(8)6-5-10/h1-6H.
What are the key properties of (1-cyanoazulen-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(1-cyanoazulen-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 451.27 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoazulen-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 10765996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).