[2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate

C20H23N3O8S — CID 123871485

IUPAC[2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)OCC(O)C3OC(=O)C(O)C3O)cc2)cc1
InChIInChI=1S/C20H23N3O8S/c1-23(2)14-7-3-12(4-8-14)21-22-13-5-9-15(10-6-13)32(28,29)30-11-16(24)19-17(25)18(26)20(27)31-19/h3-10,16-19,24-26H,11H2,1-2H3/b22-21+
InChIKeyIFZXSCOBOPVKSP-QURGRASLSA-N
MW465.48 g/mol
LogP0.88
Rot. Bonds8

About [2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate

[2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate (PubChem CID 123871485) has the molecular formula C20H23N3O8S and a molecular weight of 465.48 g/mol. Its IUPAC name is [2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Name[2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
PubChem CID123871485
Molecular FormulaC20H23N3O8S
Molecular Weight465.48 g/mol
Exact Mass465.12
IUPAC Name[2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)OCC(O)C3OC(=O)C(O)C3O)cc2)cc1
InChIInChI=1S/C20H23N3O8S/c1-23(2)14-7-3-12(4-8-14)21-22-13-5-9-15(10-6-13)32(28,29)30-11-16(24)19-17(25)18(26)20(27)31-19/h3-10,16-19,24-26H,11H2,1-2H3/b22-21+
InChIKeyIFZXSCOBOPVKSP-QURGRASLSA-N
XLogP0.88
TPSA158.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 123498453
ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 14123301
(3R,4R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one
CID 10103714
sodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 174736147
[(4S,5R,6R)-5-hydroxy-6-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2-phenyl-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate
CID 134882619
sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 23674498
4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate;pentylazanium
CID 23276923
N,N-dimethyl-4-(propan-2-yliminomethylideneamino)aniline;ethyl 4-methylbenzenesulfonate
CID 87503290
2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylethyl prop-2-enoate
CID 19020072
[(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 122417198
N,N-bis(but-2-ynyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide
CID 102168127
N-cyano-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide
CID 100975635

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The IUPAC name of [2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate (CID 123871485) is [2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for [2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The canonical SMILES for [2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate is CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)OCC(O)C3OC(=O)C(O)C3O)cc2)cc1.
What is the InChIKey of [2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The InChIKey is IFZXSCOBOPVKSP-QURGRASLSA-N. The full InChI is InChI=1S/C20H23N3O8S/c1-23(2)14-7-3-12(4-8-14)21-22-13-5-9-15(10-6-13)32(28,29)30-11-16(24)19-17(25)18(26)20(27)31-19/h3-10,16-19,24-26H,11H2,1-2H3/b22-21+.
What are the key properties of [2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
[2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate has a molecular weight of 465.48 g/mol, XLogP of 0.88, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 123871485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).