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

C18H14NO8S- — CID 58178238

IUPAC[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfite
SMILESCOc1ccc(-c2cnoc2-c2cc(OC)c3c(c2)OCO3)cc1OS(=O)[O-]
InChIInChI=1S/C18H15NO8S/c1-22-13-4-3-10(5-14(13)27-28(20)21)12-8-19-26-17(12)11-6-15(23-2)18-16(7-11)24-9-25-18/h3-8H,9H2,1-2H3,(H,20,21)/p-1
InChIKeyNGIZQNWCECCQEY-UHFFFAOYSA-M
MW404.38 g/mol
LogP2.93
Rot. Bonds6

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

[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfite (PubChem CID 58178238) has the molecular formula C18H14NO8S- and a molecular weight of 404.38 g/mol. Its IUPAC name is [2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfite.

Molecular Properties

Compound Name[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfite
PubChem CID58178238
Molecular FormulaC18H14NO8S-
Molecular Weight404.38 g/mol
Exact Mass404.04
IUPAC Name[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfite
SMILESCOc1ccc(-c2cnoc2-c2cc(OC)c3c(c2)OCO3)cc1OS(=O)[O-]
InChIInChI=1S/C18H15NO8S/c1-22-13-4-3-10(5-14(13)27-28(20)21)12-8-19-26-17(12)11-6-15(23-2)18-16(7-11)24-9-25-18/h3-8H,9H2,1-2H3,(H,20,21)/p-1
InChIKeyNGIZQNWCECCQEY-UHFFFAOYSA-M
XLogP2.93
TPSA112.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 15949283
CID 15949283
CID 44439006
CID 44439006
CID 51138522
CID 51138522
CID 76321341
CID 76321341
CID 44439004
CID 44439004
CID 373704
CID 373704
CID 24761325
CID 24761325
CID 44439007
CID 44439007
CID 76310390
CID 76310390
CID 318148
CID 318148
CID 304653
CID 304653
CID 317779
CID 317779

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfite?
The IUPAC name of [2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfite (CID 58178238) is [2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfite.
What is the SMILES notation for [2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfite?
The canonical SMILES for [2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfite is COc1ccc(-c2cnoc2-c2cc(OC)c3c(c2)OCO3)cc1OS(=O)[O-].
What is the InChIKey of [2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfite?
The InChIKey is NGIZQNWCECCQEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15NO8S/c1-22-13-4-3-10(5-14(13)27-28(20)21)12-8-19-26-17(12)11-6-15(23-2)18-16(7-11)24-9-25-18/h3-8H,9H2,1-2H3,(H,20,21)/p-1.
What are the key properties of [2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfite?
[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfite has a molecular weight of 404.38 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] sulfite is sourced from PubChem (CID 58178238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).