3,7-dibromo-11-(2,5-dimethylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine

C20H15Br2O3PS2 — CID 11526915

IUPAC3,7-dibromo-11-(2,5-dimethylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCc1ccc(C)c(OP2(=S)Oc3ccc(Br)cc3Sc3cc(Br)ccc3O2)c1
InChIInChI=1S/C20H15Br2O3PS2/c1-12-3-4-13(2)18(9-12)25-26(27)23-16-7-5-14(21)10-19(16)28-20-11-15(22)6-8-17(20)24-26/h3-11H,1-2H3
InChIKeyCZJJHABESXJZPJ-UHFFFAOYSA-N
MW558.25 g/mol
LogP8.05
Rot. Bonds2

About 3,7-dibromo-11-(2,5-dimethylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine

3,7-dibromo-11-(2,5-dimethylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine (PubChem CID 11526915) has the molecular formula C20H15Br2O3PS2 and a molecular weight of 558.25 g/mol. Its IUPAC name is 3,7-dibromo-11-(2,5-dimethylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine.

Molecular Properties

Compound Name3,7-dibromo-11-(2,5-dimethylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
PubChem CID11526915
Molecular FormulaC20H15Br2O3PS2
Molecular Weight558.25 g/mol
Exact Mass555.86
IUPAC Name3,7-dibromo-11-(2,5-dimethylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCc1ccc(C)c(OP2(=S)Oc3ccc(Br)cc3Sc3cc(Br)ccc3O2)c1
InChIInChI=1S/C20H15Br2O3PS2/c1-12-3-4-13(2)18(9-12)25-26(27)23-16-7-5-14(21)10-19(16)28-20-11-15(22)6-8-17(20)24-26/h3-11H,1-2H3
InChIKeyCZJJHABESXJZPJ-UHFFFAOYSA-N
XLogP8.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.25
LogP ≤ 58.05
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 3,7-dibromo-11-(2,5-dimethylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The IUPAC name of 3,7-dibromo-11-(2,5-dimethylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine (CID 11526915) is 3,7-dibromo-11-(2,5-dimethylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine.
What is the SMILES notation for 3,7-dibromo-11-(2,5-dimethylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The canonical SMILES for 3,7-dibromo-11-(2,5-dimethylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine is Cc1ccc(C)c(OP2(=S)Oc3ccc(Br)cc3Sc3cc(Br)ccc3O2)c1.
What is the InChIKey of 3,7-dibromo-11-(2,5-dimethylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The InChIKey is CZJJHABESXJZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Br2O3PS2/c1-12-3-4-13(2)18(9-12)25-26(27)23-16-7-5-14(21)10-19(16)28-20-11-15(22)6-8-17(20)24-26/h3-11H,1-2H3.
What are the key properties of 3,7-dibromo-11-(2,5-dimethylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
3,7-dibromo-11-(2,5-dimethylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine has a molecular weight of 558.25 g/mol, XLogP of 8.05, 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-(2,5-dimethylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine is sourced from PubChem (CID 11526915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).