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

C26H27Br2O3PS2 — CID 11650357

IUPAC3,7-dibromo-11-(2,4-ditert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCC(C)(C)c1ccc(OP2(=S)Oc3ccc(Br)cc3Sc3cc(Br)ccc3O2)c(C(C)(C)C)c1
InChIInChI=1S/C26H27Br2O3PS2/c1-25(2,3)16-7-10-20(19(13-16)26(4,5)6)29-32(33)30-21-11-8-17(27)14-23(21)34-24-15-18(28)9-12-22(24)31-32/h7-15H,1-6H3
InChIKeyUVEYXVWNTHOLAL-UHFFFAOYSA-N
MW642.42 g/mol
LogP10.03
Rot. Bonds2

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

3,7-dibromo-11-(2,4-ditert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine (PubChem CID 11650357) has the molecular formula C26H27Br2O3PS2 and a molecular weight of 642.42 g/mol. Its IUPAC name is 3,7-dibromo-11-(2,4-ditert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine.

Molecular Properties

Compound Name3,7-dibromo-11-(2,4-ditert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
PubChem CID11650357
Molecular FormulaC26H27Br2O3PS2
Molecular Weight642.42 g/mol
Exact Mass639.95
IUPAC Name3,7-dibromo-11-(2,4-ditert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCC(C)(C)c1ccc(OP2(=S)Oc3ccc(Br)cc3Sc3cc(Br)ccc3O2)c(C(C)(C)C)c1
InChIInChI=1S/C26H27Br2O3PS2/c1-25(2,3)16-7-10-20(19(13-16)26(4,5)6)29-32(33)30-21-11-8-17(27)14-23(21)34-24-15-18(28)9-12-22(24)31-32/h7-15H,1-6H3
InChIKeyUVEYXVWNTHOLAL-UHFFFAOYSA-N
XLogP10.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.42
LogP ≤ 510.03
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-(2,4-ditert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The IUPAC name of 3,7-dibromo-11-(2,4-ditert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine (CID 11650357) is 3,7-dibromo-11-(2,4-ditert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine.
What is the SMILES notation for 3,7-dibromo-11-(2,4-ditert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The canonical SMILES for 3,7-dibromo-11-(2,4-ditert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine is CC(C)(C)c1ccc(OP2(=S)Oc3ccc(Br)cc3Sc3cc(Br)ccc3O2)c(C(C)(C)C)c1.
What is the InChIKey of 3,7-dibromo-11-(2,4-ditert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The InChIKey is UVEYXVWNTHOLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Br2O3PS2/c1-25(2,3)16-7-10-20(19(13-16)26(4,5)6)29-32(33)30-21-11-8-17(27)14-23(21)34-24-15-18(28)9-12-22(24)31-32/h7-15H,1-6H3.
What are the key properties of 3,7-dibromo-11-(2,4-ditert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
3,7-dibromo-11-(2,4-ditert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine has a molecular weight of 642.42 g/mol, XLogP of 10.03, 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-(2,4-ditert-butylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine is sourced from PubChem (CID 11650357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).