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

C22H19Br2O3PS2 — CID 11699880

IUPAC3,7-dibromo-11-(4-tert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCC(C)(C)c1ccc(OP2(=S)Oc3ccc(Br)cc3Sc3cc(Br)ccc3O2)cc1
InChIInChI=1S/C22H19Br2O3PS2/c1-22(2,3)14-4-8-17(9-5-14)25-28(29)26-18-10-6-15(23)12-20(18)30-21-13-16(24)7-11-19(21)27-28/h4-13H,1-3H3
InChIKeyZSWWRDJWBJNIDY-UHFFFAOYSA-N
MW586.31 g/mol
LogP8.73
Rot. Bonds2

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

3,7-dibromo-11-(4-tert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine (PubChem CID 11699880) has the molecular formula C22H19Br2O3PS2 and a molecular weight of 586.31 g/mol. Its IUPAC name is 3,7-dibromo-11-(4-tert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine.

Molecular Properties

Compound Name3,7-dibromo-11-(4-tert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
PubChem CID11699880
Molecular FormulaC22H19Br2O3PS2
Molecular Weight586.31 g/mol
Exact Mass583.89
IUPAC Name3,7-dibromo-11-(4-tert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCC(C)(C)c1ccc(OP2(=S)Oc3ccc(Br)cc3Sc3cc(Br)ccc3O2)cc1
InChIInChI=1S/C22H19Br2O3PS2/c1-22(2,3)14-4-8-17(9-5-14)25-28(29)26-18-10-6-15(23)12-20(18)30-21-13-16(24)7-11-19(21)27-28/h4-13H,1-3H3
InChIKeyZSWWRDJWBJNIDY-UHFFFAOYSA-N
XLogP8.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.31
LogP ≤ 58.73
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-(4-tert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The IUPAC name of 3,7-dibromo-11-(4-tert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine (CID 11699880) is 3,7-dibromo-11-(4-tert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine.
What is the SMILES notation for 3,7-dibromo-11-(4-tert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The canonical SMILES for 3,7-dibromo-11-(4-tert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine is CC(C)(C)c1ccc(OP2(=S)Oc3ccc(Br)cc3Sc3cc(Br)ccc3O2)cc1.
What is the InChIKey of 3,7-dibromo-11-(4-tert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The InChIKey is ZSWWRDJWBJNIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Br2O3PS2/c1-22(2,3)14-4-8-17(9-5-14)25-28(29)26-18-10-6-15(23)12-20(18)30-21-13-16(24)7-11-19(21)27-28/h4-13H,1-3H3.
What are the key properties of 3,7-dibromo-11-(4-tert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
3,7-dibromo-11-(4-tert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine has a molecular weight of 586.31 g/mol, XLogP of 8.73, 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-tert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine is sourced from PubChem (CID 11699880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).