disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane

C18H14NNa2O8PS — CID 157462411

About disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane

disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane (PubChem CID 157462411) has the molecular formula C18H14NNa2O8PS and a molecular weight of 481.33 g/mol. Its IUPAC name is disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane.

Molecular Properties

• Compound Name: disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane
• PubChem CID: 157462411
• Molecular Formula: C18H14NNa2O8PS
• Molecular Weight: 481.33 g/mol
• Exact Mass: 481.00
• IUPAC Name: disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane
• SMILES: COc1ccc(-c2cnoc2-c2cc(OC)c3c(c2)OCO3)cc1SP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C18H16NO8PS.2Na/c1-23-13-4-3-10(7-16(13)29-28(20,21)22)12-8-19-27-17(12)11-5-14(24-2)18-15(6-11)25-9-26-18;;/h3-8H,9H2,1-2H3,(H2,20,21,22);;/q;2*+1/p-2
• InChIKey: LHLCDOLUERAIRB-UHFFFAOYSA-L
• XLogP: -3.32
• TPSA: 126.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.33
LogP ≤ 5	-3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane?

The IUPAC name of disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane (CID 157462411) is disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane.

What is the SMILES notation for disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane?

The canonical SMILES for disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane is COc1ccc(-c2cnoc2-c2cc(OC)c3c(c2)OCO3)cc1SP(=O)([O-])[O-].[Na+].[Na+].

What is the InChIKey of disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane?

The InChIKey is LHLCDOLUERAIRB-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H16NO8PS.2Na/c1-23-13-4-3-10(7-16(13)29-28(20,21)22)12-8-19-27-17(12)11-5-14(24-2)18-15(6-11)25-9-26-18;;/h3-8H,9H2,1-2H3,(H2,20,21,22);;/q;2*+1/p-2.

What are the key properties of disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane?

disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane has a molecular weight of 481.33 g/mol, XLogP of -3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 157462411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).