[1,3-bis(benzenesulfonyloxy)-2-[methoxyimino(oxido)azaniumyl]propan-2-yl]-methoxyimino-oxidoazanium

C17H20N4O10S2 — CID 73325679

IUPAC[1,3-bis(benzenesulfonyloxy)-2-[methoxyimino(oxido)azaniumyl]propan-2-yl]-methoxyimino-oxidoazanium
SMILESCON=[N+]([O-])C(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccccc1)[N+]([O-])=NOC
InChIInChI=1S/C17H20N4O10S2/c1-28-18-20(22)17(21(23)19-29-2,13-30-32(24,25)15-9-5-3-6-10-15)14-31-33(26,27)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3
InChIKeyOGAOEHVFVOSDIM-UHFFFAOYSA-N
MW504.50 g/mol
LogP1.54
Rot. Bonds12

About [1,3-bis(benzenesulfonyloxy)-2-[methoxyimino(oxido)azaniumyl]propan-2-yl]-methoxyimino-oxidoazanium

[1,3-bis(benzenesulfonyloxy)-2-[methoxyimino(oxido)azaniumyl]propan-2-yl]-methoxyimino-oxidoazanium (PubChem CID 73325679) has the molecular formula C17H20N4O10S2 and a molecular weight of 504.50 g/mol. Its IUPAC name is [1,3-bis(benzenesulfonyloxy)-2-[methoxyimino(oxido)azaniumyl]propan-2-yl]-methoxyimino-oxidoazanium.

Molecular Properties

Compound Name[1,3-bis(benzenesulfonyloxy)-2-[methoxyimino(oxido)azaniumyl]propan-2-yl]-methoxyimino-oxidoazanium
PubChem CID73325679
Molecular FormulaC17H20N4O10S2
Molecular Weight504.50 g/mol
Exact Mass504.06
IUPAC Name[1,3-bis(benzenesulfonyloxy)-2-[methoxyimino(oxido)azaniumyl]propan-2-yl]-methoxyimino-oxidoazanium
SMILESCON=[N+]([O-])C(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccccc1)[N+]([O-])=NOC
InChIInChI=1S/C17H20N4O10S2/c1-28-18-20(22)17(21(23)19-29-2,13-30-32(24,25)15-9-5-3-6-10-15)14-31-33(26,27)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3
InChIKeyOGAOEHVFVOSDIM-UHFFFAOYSA-N
XLogP1.54
TPSA182.06 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
trimethylsilylmethyl benzenesulfonate
CID 23238373
(3-bromo-2,2,3,3-tetrafluoropropyl) benzenesulfonate
CID 155012618
[(2R)-3-hydroxy-2-methyl-2-phenylpropyl] benzenesulfonate
CID 166174406
[3-[4-(4-methoxyphenyl)phenyl]sulfonyloxy-2,2-bis[[4-(4-methoxyphenyl)phenyl]sulfonyloxymethyl]propyl] 4-(4-methoxyphenyl)benzenesulfonate
CID 23726441
Hydroxymethyl benzenesulfonate--aluminium (1/1)
CID 57354388
2-propan-2-yloxyethyl benzenesulfonate
CID 141202169
(2-nitrophenyl)methyl benzenesulfonate
CID 22556387
[4-(benzenesulfonyl)-2,2-bis(benzenesulfonyloxymethyl)pent-4-enyl] benzenesulfonate
CID 89088812
[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
4-(benzenesulfonyloxy)-2-ethyl-3-hydroxybutanoic acid
CID 87962131

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(benzenesulfonyloxy)-2-[methoxyimino(oxido)azaniumyl]propan-2-yl]-methoxyimino-oxidoazanium?
The IUPAC name of [1,3-bis(benzenesulfonyloxy)-2-[methoxyimino(oxido)azaniumyl]propan-2-yl]-methoxyimino-oxidoazanium (CID 73325679) is [1,3-bis(benzenesulfonyloxy)-2-[methoxyimino(oxido)azaniumyl]propan-2-yl]-methoxyimino-oxidoazanium.
What is the SMILES notation for [1,3-bis(benzenesulfonyloxy)-2-[methoxyimino(oxido)azaniumyl]propan-2-yl]-methoxyimino-oxidoazanium?
The canonical SMILES for [1,3-bis(benzenesulfonyloxy)-2-[methoxyimino(oxido)azaniumyl]propan-2-yl]-methoxyimino-oxidoazanium is CON=[N+]([O-])C(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccccc1)[N+]([O-])=NOC.
What is the InChIKey of [1,3-bis(benzenesulfonyloxy)-2-[methoxyimino(oxido)azaniumyl]propan-2-yl]-methoxyimino-oxidoazanium?
The InChIKey is OGAOEHVFVOSDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O10S2/c1-28-18-20(22)17(21(23)19-29-2,13-30-32(24,25)15-9-5-3-6-10-15)14-31-33(26,27)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3.
What are the key properties of [1,3-bis(benzenesulfonyloxy)-2-[methoxyimino(oxido)azaniumyl]propan-2-yl]-methoxyimino-oxidoazanium?
[1,3-bis(benzenesulfonyloxy)-2-[methoxyimino(oxido)azaniumyl]propan-2-yl]-methoxyimino-oxidoazanium has a molecular weight of 504.50 g/mol, XLogP of 1.54, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(benzenesulfonyloxy)-2-[methoxyimino(oxido)azaniumyl]propan-2-yl]-methoxyimino-oxidoazanium is sourced from PubChem (CID 73325679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).