3,7-dibromo-11-(4-methylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine

C19H13Br2O3PS2 — CID 11599172

IUPAC3,7-dibromo-11-(4-methylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCc1ccc(OP2(=S)Oc3ccc(Br)cc3Sc3cc(Br)ccc3O2)cc1
InChIInChI=1S/C19H13Br2O3PS2/c1-12-2-6-15(7-3-12)22-25(26)23-16-8-4-13(20)10-18(16)27-19-11-14(21)5-9-17(19)24-25/h2-11H,1H3
InChIKeyYKDQILAFWGZZQG-UHFFFAOYSA-N
MW544.23 g/mol
LogP7.75
Rot. Bonds2

About 3,7-dibromo-11-(4-methylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine

3,7-dibromo-11-(4-methylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine (PubChem CID 11599172) has the molecular formula C19H13Br2O3PS2 and a molecular weight of 544.23 g/mol. Its IUPAC name is 3,7-dibromo-11-(4-methylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine.

Molecular Properties

Compound Name3,7-dibromo-11-(4-methylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
PubChem CID11599172
Molecular FormulaC19H13Br2O3PS2
Molecular Weight544.23 g/mol
Exact Mass541.84
IUPAC Name3,7-dibromo-11-(4-methylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCc1ccc(OP2(=S)Oc3ccc(Br)cc3Sc3cc(Br)ccc3O2)cc1
InChIInChI=1S/C19H13Br2O3PS2/c1-12-2-6-15(7-3-12)22-25(26)23-16-8-4-13(20)10-18(16)27-19-11-14(21)5-9-17(19)24-25/h2-11H,1H3
InChIKeyYKDQILAFWGZZQG-UHFFFAOYSA-N
XLogP7.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.23
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,7-dibromo-11-(4-methylphenoxy)-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-(4-methylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The IUPAC name of 3,7-dibromo-11-(4-methylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine (CID 11599172) is 3,7-dibromo-11-(4-methylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine.
What is the SMILES notation for 3,7-dibromo-11-(4-methylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The canonical SMILES for 3,7-dibromo-11-(4-methylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine is Cc1ccc(OP2(=S)Oc3ccc(Br)cc3Sc3cc(Br)ccc3O2)cc1.
What is the InChIKey of 3,7-dibromo-11-(4-methylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The InChIKey is YKDQILAFWGZZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br2O3PS2/c1-12-2-6-15(7-3-12)22-25(26)23-16-8-4-13(20)10-18(16)27-19-11-14(21)5-9-17(19)24-25/h2-11H,1H3.
What are the key properties of 3,7-dibromo-11-(4-methylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
3,7-dibromo-11-(4-methylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine has a molecular weight of 544.23 g/mol, XLogP of 7.75, 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-(4-methylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine is sourced from PubChem (CID 11599172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).