[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate

C20H21N3O8S — CID 123498453

IUPAC[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)OC[C@H](O)[C@H]3OC(=O)C(O)C3=O)cc2)cc1
InChIInChI=1S/C20H21N3O8S/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/h3-10,16,18-19,24,26H,11H2,1-2H3/b22-21+/t16-,18?,19+/m0/s1
InChIKeyYFALTIMVLMBREN-GUKJUFOCSA-N
MW463.47 g/mol
LogP1.09
Rot. Bonds8

About [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate

[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate (PubChem CID 123498453) has the molecular formula C20H21N3O8S and a molecular weight of 463.47 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
PubChem CID123498453
Molecular FormulaC20H21N3O8S
Molecular Weight463.47 g/mol
Exact Mass463.10
IUPAC Name[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)OC[C@H](O)[C@H]3OC(=O)C(O)C3=O)cc2)cc1
InChIInChI=1S/C20H21N3O8S/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/h3-10,16,18-19,24,26H,11H2,1-2H3/b22-21+/t16-,18?,19+/m0/s1
InChIKeyYFALTIMVLMBREN-GUKJUFOCSA-N
XLogP1.09
TPSA155.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.47
LogP ≤ 51.09
H-Bond Donors ≤ 52
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The IUPAC name of [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate (CID 123498453) is [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The canonical SMILES for [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate is CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)OC[C@H](O)[C@H]3OC(=O)C(O)C3=O)cc2)cc1.
What is the InChIKey of [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The InChIKey is YFALTIMVLMBREN-GUKJUFOCSA-N. The full InChI is InChI=1S/C20H21N3O8S/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/h3-10,16,18-19,24,26H,11H2,1-2H3/b22-21+/t16-,18?,19+/m0/s1.
What are the key properties of [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate has a molecular weight of 463.47 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 123498453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).