3,7-dibromo-11-phenoxy-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine

C18H11Br2O3PS2 — CID 11663720

IUPAC3,7-dibromo-11-phenoxy-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESS=P1(Oc2ccccc2)Oc2ccc(Br)cc2Sc2cc(Br)ccc2O1
InChIInChI=1S/C18H11Br2O3PS2/c19-12-6-8-15-17(10-12)26-18-11-13(20)7-9-16(18)23-24(25,22-15)21-14-4-2-1-3-5-14/h1-11H
InChIKeyLYILXMZTVMJDBW-UHFFFAOYSA-N
MW530.20 g/mol
LogP7.44
Rot. Bonds2

About 3,7-dibromo-11-phenoxy-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine

3,7-dibromo-11-phenoxy-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine (PubChem CID 11663720) has the molecular formula C18H11Br2O3PS2 and a molecular weight of 530.20 g/mol. Its IUPAC name is 3,7-dibromo-11-phenoxy-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine.

Molecular Properties

Compound Name3,7-dibromo-11-phenoxy-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
PubChem CID11663720
Molecular FormulaC18H11Br2O3PS2
Molecular Weight530.20 g/mol
Exact Mass527.83
IUPAC Name3,7-dibromo-11-phenoxy-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESS=P1(Oc2ccccc2)Oc2ccc(Br)cc2Sc2cc(Br)ccc2O1
InChIInChI=1S/C18H11Br2O3PS2/c19-12-6-8-15-17(10-12)26-18-11-13(20)7-9-16(18)23-24(25,22-15)21-14-4-2-1-3-5-14/h1-11H
InChIKeyLYILXMZTVMJDBW-UHFFFAOYSA-N
XLogP7.44
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.20
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,7-dibromo-11-phenoxy-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,7-dibromo-11-phenoxy-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The IUPAC name of 3,7-dibromo-11-phenoxy-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine (CID 11663720) is 3,7-dibromo-11-phenoxy-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine.
What is the SMILES notation for 3,7-dibromo-11-phenoxy-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The canonical SMILES for 3,7-dibromo-11-phenoxy-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine is S=P1(Oc2ccccc2)Oc2ccc(Br)cc2Sc2cc(Br)ccc2O1.
What is the InChIKey of 3,7-dibromo-11-phenoxy-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The InChIKey is LYILXMZTVMJDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Br2O3PS2/c19-12-6-8-15-17(10-12)26-18-11-13(20)7-9-16(18)23-24(25,22-15)21-14-4-2-1-3-5-14/h1-11H.
What are the key properties of 3,7-dibromo-11-phenoxy-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
3,7-dibromo-11-phenoxy-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine has a molecular weight of 530.20 g/mol, XLogP of 7.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibromo-11-phenoxy-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine is sourced from PubChem (CID 11663720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).