11-phenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide

C18H13O4PS — CID 172701636

IUPAC11-phenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide
SMILESO=P1(Oc2ccccc2)Oc2ccccc2Sc2ccccc2O1
InChIInChI=1S/C18H13O4PS/c19-23(20-14-8-2-1-3-9-14)21-15-10-4-6-12-17(15)24-18-13-7-5-11-16(18)22-23/h1-13H
InChIKeyDASOVCFAHCIRTE-UHFFFAOYSA-N
MW356.34 g/mol
LogP5.80
Rot. Bonds2

About 11-phenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide

11-phenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide (PubChem CID 172701636) has the molecular formula C18H13O4PS and a molecular weight of 356.34 g/mol. Its IUPAC name is 11-phenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide.

Molecular Properties

Compound Name11-phenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide
PubChem CID172701636
Molecular FormulaC18H13O4PS
Molecular Weight356.34 g/mol
Exact Mass356.03
IUPAC Name11-phenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide
SMILESO=P1(Oc2ccccc2)Oc2ccccc2Sc2ccccc2O1
InChIInChI=1S/C18H13O4PS/c19-23(20-14-8-2-1-3-9-14)21-15-10-4-6-12-17(15)24-18-13-7-5-11-16(18)22-23/h1-13H
InChIKeyDASOVCFAHCIRTE-UHFFFAOYSA-N
XLogP5.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.34
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-phenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide?
The IUPAC name of 11-phenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide (CID 172701636) is 11-phenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide.
What is the SMILES notation for 11-phenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide?
The canonical SMILES for 11-phenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide is O=P1(Oc2ccccc2)Oc2ccccc2Sc2ccccc2O1.
What is the InChIKey of 11-phenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide?
The InChIKey is DASOVCFAHCIRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13O4PS/c19-23(20-14-8-2-1-3-9-14)21-15-10-4-6-12-17(15)24-18-13-7-5-11-16(18)22-23/h1-13H.
What are the key properties of 11-phenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide?
11-phenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide has a molecular weight of 356.34 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide is sourced from PubChem (CID 172701636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).