3-(benzenesulfonyl)-4-hexoxy-2-oxido-1,2,5-oxadiazol-2-ium

C14H18N2O5S — CID 46899560

IUPAC3-(benzenesulfonyl)-4-hexoxy-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18N2O5S/c1-2-3-4-8-11-20-13-14(16(17)21-15-13)22(18,19)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChIKeyPEPVFNXUEUPZBF-UHFFFAOYSA-N
MW326.37 g/mol
LogP2.10
Rot. Bonds8

About 3-(benzenesulfonyl)-4-hexoxy-2-oxido-1,2,5-oxadiazol-2-ium

3-(benzenesulfonyl)-4-hexoxy-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 46899560) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-hexoxy-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-hexoxy-2-oxido-1,2,5-oxadiazol-2-ium
PubChem CID46899560
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name3-(benzenesulfonyl)-4-hexoxy-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18N2O5S/c1-2-3-4-8-11-20-13-14(16(17)21-15-13)22(18,19)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChIKeyPEPVFNXUEUPZBF-UHFFFAOYSA-N
XLogP2.10
TPSA96.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-1-amine
CID 121001103
1-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexan-3-ol
CID 141496865
ethyl 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]acetate
CID 44561691
3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropanoic acid
CID 86344087
1-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-3-naphthalen-1-yloxypropan-2-ol
CID 102094136
3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl 4-(7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoate
CID 86296454
1-O-[6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexyl] 4-O-[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] butanedioate
CID 46940102
4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 73333397
lithium hexoxy(phenyl)phosphanide
CID 141016272
7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-2-hydroxy-6-methoxy-N-(3-phenylpropyl)-2H-chromene-3-carboxamide
CID 175117917
7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-4-methylchromen-2-one
CID 118722946
CID 159146829
CID 159146829

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-hexoxy-2-oxido-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3-(benzenesulfonyl)-4-hexoxy-2-oxido-1,2,5-oxadiazol-2-ium (CID 46899560) is 3-(benzenesulfonyl)-4-hexoxy-2-oxido-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3-(benzenesulfonyl)-4-hexoxy-2-oxido-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3-(benzenesulfonyl)-4-hexoxy-2-oxido-1,2,5-oxadiazol-2-ium is CCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-4-hexoxy-2-oxido-1,2,5-oxadiazol-2-ium?
The InChIKey is PEPVFNXUEUPZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-2-3-4-8-11-20-13-14(16(17)21-15-13)22(18,19)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-4-hexoxy-2-oxido-1,2,5-oxadiazol-2-ium?
3-(benzenesulfonyl)-4-hexoxy-2-oxido-1,2,5-oxadiazol-2-ium has a molecular weight of 326.37 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-hexoxy-2-oxido-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 46899560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).