(2-formylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C11H5F9O4S — CID 102591024

IUPAC(2-formylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=Cc1ccccc1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H5F9O4S/c12-8(13,10(16,17)18)9(14,15)11(19,20)25(22,23)24-7-4-2-1-3-6(7)5-21/h1-5H
InChIKeyZMWDTBZZYZPBAQ-UHFFFAOYSA-N
MW404.21 g/mol
LogP3.63
Rot. Bonds6

About (2-formylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(2-formylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 102591024) has the molecular formula C11H5F9O4S and a molecular weight of 404.21 g/mol. Its IUPAC name is (2-formylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(2-formylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID102591024
Molecular FormulaC11H5F9O4S
Molecular Weight404.21 g/mol
Exact Mass403.98
IUPAC Name(2-formylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=Cc1ccccc1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H5F9O4S/c12-8(13,10(16,17)18)9(14,15)11(19,20)25(22,23)24-7-4-2-1-3-6(7)5-21/h1-5H
InChIKeyZMWDTBZZYZPBAQ-UHFFFAOYSA-N
XLogP3.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 (2-formylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (2-formylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 102591024) is (2-formylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (2-formylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (2-formylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=Cc1ccccc1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2-formylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is ZMWDTBZZYZPBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F9O4S/c12-8(13,10(16,17)18)9(14,15)11(19,20)25(22,23)24-7-4-2-1-3-6(7)5-21/h1-5H.
What are the key properties of (2-formylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(2-formylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 404.21 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 102591024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).