[5-(diethylamino)-2-formylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C15H14F9NO4S — CID 138969800

IUPAC[5-(diethylamino)-2-formylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCN(CC)c1ccc(C=O)c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C15H14F9NO4S/c1-3-25(4-2)10-6-5-9(8-26)11(7-10)29-30(27,28)15(23,24)13(18,19)12(16,17)14(20,21)22/h5-8H,3-4H2,1-2H3
InChIKeyIHDYIMILLAMKOL-UHFFFAOYSA-N
MW475.33 g/mol
LogP4.48
Rot. Bonds9

About [5-(diethylamino)-2-formylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[5-(diethylamino)-2-formylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 138969800) has the molecular formula C15H14F9NO4S and a molecular weight of 475.33 g/mol. Its IUPAC name is [5-(diethylamino)-2-formylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[5-(diethylamino)-2-formylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID138969800
Molecular FormulaC15H14F9NO4S
Molecular Weight475.33 g/mol
Exact Mass475.05
IUPAC Name[5-(diethylamino)-2-formylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCN(CC)c1ccc(C=O)c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C15H14F9NO4S/c1-3-25(4-2)10-6-5-9(8-26)11(7-10)29-30(27,28)15(23,24)13(18,19)12(16,17)14(20,21)22/h5-8H,3-4H2,1-2H3
InChIKeyIHDYIMILLAMKOL-UHFFFAOYSA-N
XLogP4.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.33
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

4-(Diethylamino)-2-hydroxybenzaldehyde
CID 87293
4-(Dimethylamino)-2-hydroxybenzaldehyde
CID 9815305
4-(Diethylamino)-2-methoxybenzaldehyde
CID 780883
4-(Dimethylamino)-2-methoxybenzaldehyde
CID 291350
2-Hydroxy-4-(pyrrolidin-1-yl)benzaldehyde
CID 12716581
4-(Dibutylamino)salicylaldehyde
CID 18534534
1-[4-(Diethylamino)-2-hydroxyphenyl]-2,2,2-trifluoro-1-ethanone
CID 10777805
[4-(Diethylamino)-2-formylphenyl] trifluoromethanesulfonate
CID 58673192
4-[(2-Fluoro-ethyl)-methyl-amino]-2-hydroxy-benzaldehyde
CID 85863481
Methyl 4-(dimethylamino)-2-(trifluoromethanesulfonyloxy)benzoate
CID 86593965
4-(Pyrrolidin-1-yl)-2-(trifluoromethoxy)benzaldehyde
CID 89810356
2-(Trifluoroacetyl)-5-(dimethylamino)phenol
CID 102219826

Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-formylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [5-(diethylamino)-2-formylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 138969800) is [5-(diethylamino)-2-formylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [5-(diethylamino)-2-formylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [5-(diethylamino)-2-formylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCN(CC)c1ccc(C=O)c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of [5-(diethylamino)-2-formylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is IHDYIMILLAMKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F9NO4S/c1-3-25(4-2)10-6-5-9(8-26)11(7-10)29-30(27,28)15(23,24)13(18,19)12(16,17)14(20,21)22/h5-8H,3-4H2,1-2H3.
What are the key properties of [5-(diethylamino)-2-formylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[5-(diethylamino)-2-formylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 475.33 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-formylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 138969800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).