(1-quinazolin-2-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C22H11F9N2O3S — CID 142487985

IUPAC(1-quinazolin-2-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1ncc2ccccc2n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H11F9N2O3S/c23-19(24,21(27,28)29)20(25,26)22(30,31)37(34,35)36-16-10-9-12-5-1-3-7-14(12)17(16)18-32-11-13-6-2-4-8-15(13)33-18/h1-11H
InChIKeyZICOSBQNWPNYGO-UHFFFAOYSA-N
MW554.39 g/mol
LogP6.58
Rot. Bonds6

About (1-quinazolin-2-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(1-quinazolin-2-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 142487985) has the molecular formula C22H11F9N2O3S and a molecular weight of 554.39 g/mol. Its IUPAC name is (1-quinazolin-2-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(1-quinazolin-2-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID142487985
Molecular FormulaC22H11F9N2O3S
Molecular Weight554.39 g/mol
Exact Mass554.03
IUPAC Name(1-quinazolin-2-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1ncc2ccccc2n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H11F9N2O3S/c23-19(24,21(27,28)29)20(25,26)22(30,31)37(34,35)36-16-10-9-12-5-1-3-7-14(12)17(16)18-32-11-13-6-2-4-8-15(13)33-18/h1-11H
InChIKeyZICOSBQNWPNYGO-UHFFFAOYSA-N
XLogP6.58
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.39
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-quinazolin-2-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (1-quinazolin-2-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 142487985) is (1-quinazolin-2-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (1-quinazolin-2-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (1-quinazolin-2-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1ccc2ccccc2c1-c1ncc2ccccc2n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (1-quinazolin-2-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is ZICOSBQNWPNYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F9N2O3S/c23-19(24,21(27,28)29)20(25,26)22(30,31)37(34,35)36-16-10-9-12-5-1-3-7-14(12)17(16)18-32-11-13-6-2-4-8-15(13)33-18/h1-11H.
What are the key properties of (1-quinazolin-2-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(1-quinazolin-2-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 554.39 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-quinazolin-2-ylnaphthalen-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 142487985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).