7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-4-methylchromen-2-one

C18H12N2O7S — CID 118722946

IUPAC7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(Oc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc12
InChIInChI=1S/C18H12N2O7S/c1-11-9-16(21)26-15-10-12(7-8-14(11)15)25-17-18(20(22)27-19-17)28(23,24)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyVVXPEPIVLWJZIO-UHFFFAOYSA-N
MW400.37 g/mol
LogP2.35
Rot. Bonds4

About 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-4-methylchromen-2-one

7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-4-methylchromen-2-one (PubChem CID 118722946) has the molecular formula C18H12N2O7S and a molecular weight of 400.37 g/mol. Its IUPAC name is 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-4-methylchromen-2-one
PubChem CID118722946
Molecular FormulaC18H12N2O7S
Molecular Weight400.37 g/mol
Exact Mass400.04
IUPAC Name7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(Oc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc12
InChIInChI=1S/C18H12N2O7S/c1-11-9-16(21)26-15-10-12(7-8-14(11)15)25-17-18(20(22)27-19-17)28(23,24)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyVVXPEPIVLWJZIO-UHFFFAOYSA-N
XLogP2.35
TPSA126.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Related Compounds

7-[(3-amino-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 16782298
bis(4-methyl-2-oxochromen-7-yl) sulfate
CID 15217418
7-benzhydryloxy-4-methylchromen-2-one
CID 59603173
potassium (4-methyl-2-oxochromen-7-yl) sulfate
CID 5044226
7-[(4-chloro-1,2,5-thiadiazol-3-yl)oxy]-4-methylchromen-2-one
CID 60727066
(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate
CID 59776431
7-(5-bromopyrimidin-4-yl)oxy-4-methylchromen-2-one
CID 66317999
2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 177117705
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
5-(benzenesulfonyl)-2-[4-(benzenesulfonyl)phenoxy]-1,3-dimethylbenzene
CID 139724883
7-[(2-chloro-5-methyl-4-pyridinyl)oxy]-4-methylchromen-2-one
CID 83269220
7-[(6-bromo-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 63963411

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-4-methylchromen-2-one?
The IUPAC name of 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-4-methylchromen-2-one (CID 118722946) is 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(Oc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc12.
What is the InChIKey of 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-4-methylchromen-2-one?
The InChIKey is VVXPEPIVLWJZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O7S/c1-11-9-16(21)26-15-10-12(7-8-14(11)15)25-17-18(20(22)27-19-17)28(23,24)13-5-3-2-4-6-13/h2-10H,1H3.
What are the key properties of 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-4-methylchromen-2-one?
7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-4-methylchromen-2-one has a molecular weight of 400.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-4-methylchromen-2-one is sourced from PubChem (CID 118722946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).