2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl 4-methylbenzenesulfonate

C17H16N2O7S2 — CID 138392453

IUPAC2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2nonc2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16N2O7S2/c1-13-7-9-15(10-8-13)28(22,23)25-12-11-24-16-17(19-26-18-16)27(20,21)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyZYINUKJGXOTNEJ-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.00
Rot. Bonds8

About 2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl 4-methylbenzenesulfonate

2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl 4-methylbenzenesulfonate (PubChem CID 138392453) has the molecular formula C17H16N2O7S2 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl 4-methylbenzenesulfonate
PubChem CID138392453
Molecular FormulaC17H16N2O7S2
Molecular Weight424.46 g/mol
Exact Mass424.04
IUPAC Name2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2nonc2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16N2O7S2/c1-13-7-9-15(10-8-13)28(22,23)25-12-11-24-16-17(19-26-18-16)27(20,21)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyZYINUKJGXOTNEJ-UHFFFAOYSA-N
XLogP2.00
TPSA125.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]-N,N-dimethylethanamine
CID 143567205
3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]-N,N-dimethylpropan-1-amine
CID 44561901
2-(2-chlorophenoxy)ethyl 4-methylbenzenesulfonate
CID 11823601
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
CID 172832432
CID 172832432
2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate
CID 144959689
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
[(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 19837254
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethanamine;2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethyl 4-methylbenzenesulfonate
CID 161105900
3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]propyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 138392493

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl 4-methylbenzenesulfonate (CID 138392453) is 2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2nonc2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is ZYINUKJGXOTNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7S2/c1-13-7-9-15(10-8-13)28(22,23)25-12-11-24-16-17(19-26-18-16)27(20,21)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3.
What are the key properties of 2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl 4-methylbenzenesulfonate?
2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 424.46 g/mol, XLogP of 2.00, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 138392453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).