[5-(diethylamino)-2-formylphenyl] benzenesulfonate

C17H19NO4S — CID 10936529

IUPAC[5-(diethylamino)-2-formylphenyl] benzenesulfonate
SMILESCCN(CC)c1ccc(C=O)c(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C17H19NO4S/c1-3-18(4-2)15-11-10-14(13-19)17(12-15)22-23(20,21)16-8-6-5-7-9-16/h5-13H,3-4H2,1-2H3
InChIKeyATIJZOHADMBTNY-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.11
Rot. Bonds7

About [5-(diethylamino)-2-formylphenyl] benzenesulfonate

[5-(diethylamino)-2-formylphenyl] benzenesulfonate (PubChem CID 10936529) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is [5-(diethylamino)-2-formylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[5-(diethylamino)-2-formylphenyl] benzenesulfonate
PubChem CID10936529
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name[5-(diethylamino)-2-formylphenyl] benzenesulfonate
SMILESCCN(CC)c1ccc(C=O)c(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C17H19NO4S/c1-3-18(4-2)15-11-10-14(13-19)17(12-15)22-23(20,21)16-8-6-5-7-9-16/h5-13H,3-4H2,1-2H3
InChIKeyATIJZOHADMBTNY-UHFFFAOYSA-N
XLogP3.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(Diethylamino)-2-hydroxybenzaldehyde
CID 87293
4-(Dibutylamino)salicylaldehyde
CID 18534534
4-(4-fluoro-N-isobutylphenyl-sulfonamido)-2-hydroxybenzoic acid
CID 126480831
2-hydroxy-4-(N-isobutylphenyl-sulfonamido) benzoic acid
CID 126480887
2-hydroxy-4-(N-isobutyl-4-methylphenyl-sulfonamido) benzoic acid
CID 126480894
[5-(Diethylamino)-2-formylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 138969800
2-(Benzyloxy)-4-(diethylamino)benzaldehyde
CID 976942
2-{[N-(Butan-2-YL)-1-(3-fluorophenyl)formamido]methyl}-5-(diethylamino)phenyl ethane-1-sulfonate
CID 45973713
5-(Diethylamino)-2-{[1-(3-fluorophenyl)-N-(2-methoxyethyl)formamido]methyl}phenyl ethane-1-sulfonate
CID 45974153
[5-(Diethylamino)-2-formylphenyl] trifluoromethanesulfonate
CID 138523479
4-(Diethylamino)-2-(trifluoromethylsulfanyloxy)benzaldehyde
CID 138529953
Methyl 2-methoxy-4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 12861968

Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-formylphenyl] benzenesulfonate?
The IUPAC name of [5-(diethylamino)-2-formylphenyl] benzenesulfonate (CID 10936529) is [5-(diethylamino)-2-formylphenyl] benzenesulfonate.
What is the SMILES notation for [5-(diethylamino)-2-formylphenyl] benzenesulfonate?
The canonical SMILES for [5-(diethylamino)-2-formylphenyl] benzenesulfonate is CCN(CC)c1ccc(C=O)c(OS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [5-(diethylamino)-2-formylphenyl] benzenesulfonate?
The InChIKey is ATIJZOHADMBTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-3-18(4-2)15-11-10-14(13-19)17(12-15)22-23(20,21)16-8-6-5-7-9-16/h5-13H,3-4H2,1-2H3.
What are the key properties of [5-(diethylamino)-2-formylphenyl] benzenesulfonate?
[5-(diethylamino)-2-formylphenyl] benzenesulfonate has a molecular weight of 333.41 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-formylphenyl] benzenesulfonate is sourced from PubChem (CID 10936529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).