ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate

C16H19N3O3S — CID 14123301

IUPACethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C16H19N3O3S/c1-4-22-23(20,21)16-11-7-14(8-12-16)18-17-13-5-9-15(10-6-13)19(2)3/h5-12H,4H2,1-3H3/b18-17+
InChIKeyODXBXEHIHJSNIY-ISLYRVAYSA-N
MW333.41 g/mol
LogP3.89
Rot. Bonds6

About ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate

ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate (PubChem CID 14123301) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Nameethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
PubChem CID14123301
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Nameethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C16H19N3O3S/c1-4-22-23(20,21)16-11-7-14(8-12-16)18-17-13-5-9-15(10-6-13)19(2)3/h5-12H,4H2,1-3H3/b18-17+
InChIKeyODXBXEHIHJSNIY-ISLYRVAYSA-N
XLogP3.89
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-(propan-2-yliminomethylideneamino)aniline;ethyl 4-methylbenzenesulfonate
CID 87503290
sodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 174736147
[2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 123871485
[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 123498453
4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate;pentylazanium
CID 23276923
ethyl 4-fluorobenzenesulfonate
CID 15066302
N,N-bis(but-2-ynyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide
CID 102168127
N-cyano-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide
CID 100975635
[1-(dimethylaminodiazenyl)cyclohexa-2,4-dien-1-yl]sulfonyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 139747018
ethyl 4-(hydroxymethyl)benzenesulfonate
CID 141309025
1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propan-1-one
CID 58678925
2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylethyl prop-2-enoate
CID 19020072

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The IUPAC name of ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate (CID 14123301) is ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The canonical SMILES for ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate is CCOS(=O)(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The InChIKey is ODXBXEHIHJSNIY-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-4-22-23(20,21)16-11-7-14(8-12-16)18-17-13-5-9-15(10-6-13)19(2)3/h5-12H,4H2,1-3H3/b18-17+.
What are the key properties of ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate has a molecular weight of 333.41 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 14123301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).