[2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfate

C18H14NO8S- — CID 58177975

IUPAC[2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfate
SMILESCOc1ccc(-c2conc2-c2cc(C)c3c(c2)OCO3)cc1OS(=O)(=O)[O-]
InChIInChI=1S/C18H15NO8S/c1-10-5-12(7-16-18(10)25-9-24-16)17-13(8-26-19-17)11-3-4-14(23-2)15(6-11)27-28(20,21)22/h3-8H,9H2,1-2H3,(H,20,21,22)/p-1
InChIKeyPVLUPIAOPSVJOU-UHFFFAOYSA-M
MW404.38 g/mol
LogP2.89
Rot. Bonds5

About [2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfate

[2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfate (PubChem CID 58177975) has the molecular formula C18H14NO8S- and a molecular weight of 404.38 g/mol. Its IUPAC name is [2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfate.

Molecular Properties

Compound Name[2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfate
PubChem CID58177975
Molecular FormulaC18H14NO8S-
Molecular Weight404.38 g/mol
Exact Mass404.04
IUPAC Name[2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfate
SMILESCOc1ccc(-c2conc2-c2cc(C)c3c(c2)OCO3)cc1OS(=O)(=O)[O-]
InChIInChI=1S/C18H15NO8S/c1-10-5-12(7-16-18(10)25-9-24-16)17-13(8-26-19-17)11-3-4-14(23-2)15(6-11)27-28(20,21)22/h3-8H,9H2,1-2H3,(H,20,21,22)/p-1
InChIKeyPVLUPIAOPSVJOU-UHFFFAOYSA-M
XLogP2.89
TPSA120.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfate?
The IUPAC name of [2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfate (CID 58177975) is [2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfate.
What is the SMILES notation for [2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfate?
The canonical SMILES for [2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfate is COc1ccc(-c2conc2-c2cc(C)c3c(c2)OCO3)cc1OS(=O)(=O)[O-].
What is the InChIKey of [2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfate?
The InChIKey is PVLUPIAOPSVJOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15NO8S/c1-10-5-12(7-16-18(10)25-9-24-16)17-13(8-26-19-17)11-3-4-14(23-2)15(6-11)27-28(20,21)22/h3-8H,9H2,1-2H3,(H,20,21,22)/p-1.
What are the key properties of [2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfate?
[2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfate has a molecular weight of 404.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfate is sourced from PubChem (CID 58177975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).