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

C18H10Br2ClO3PS2 — CID 11497801

IUPAC3,7-dibromo-11-(4-chlorophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESS=P1(Oc2ccc(Cl)cc2)Oc2ccc(Br)cc2Sc2cc(Br)ccc2O1
InChIInChI=1S/C18H10Br2ClO3PS2/c19-11-1-7-15-17(9-11)27-18-10-12(20)2-8-16(18)24-25(26,23-15)22-14-5-3-13(21)4-6-14/h1-10H
InChIKeyJMLHJZHFPWHXCF-UHFFFAOYSA-N
MW564.64 g/mol
LogP8.09
Rot. Bonds2

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

3,7-dibromo-11-(4-chlorophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine (PubChem CID 11497801) has the molecular formula C18H10Br2ClO3PS2 and a molecular weight of 564.64 g/mol. Its IUPAC name is 3,7-dibromo-11-(4-chlorophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine.

Molecular Properties

Compound Name3,7-dibromo-11-(4-chlorophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
PubChem CID11497801
Molecular FormulaC18H10Br2ClO3PS2
Molecular Weight564.64 g/mol
Exact Mass561.79
IUPAC Name3,7-dibromo-11-(4-chlorophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESS=P1(Oc2ccc(Cl)cc2)Oc2ccc(Br)cc2Sc2cc(Br)ccc2O1
InChIInChI=1S/C18H10Br2ClO3PS2/c19-11-1-7-15-17(9-11)27-18-10-12(20)2-8-16(18)24-25(26,23-15)22-14-5-3-13(21)4-6-14/h1-10H
InChIKeyJMLHJZHFPWHXCF-UHFFFAOYSA-N
XLogP8.09
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 58.09
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-chlorophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The IUPAC name of 3,7-dibromo-11-(4-chlorophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine (CID 11497801) is 3,7-dibromo-11-(4-chlorophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine.
What is the SMILES notation for 3,7-dibromo-11-(4-chlorophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The canonical SMILES for 3,7-dibromo-11-(4-chlorophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine is S=P1(Oc2ccc(Cl)cc2)Oc2ccc(Br)cc2Sc2cc(Br)ccc2O1.
What is the InChIKey of 3,7-dibromo-11-(4-chlorophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The InChIKey is JMLHJZHFPWHXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Br2ClO3PS2/c19-11-1-7-15-17(9-11)27-18-10-12(20)2-8-16(18)24-25(26,23-15)22-14-5-3-13(21)4-6-14/h1-10H.
What are the key properties of 3,7-dibromo-11-(4-chlorophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
3,7-dibromo-11-(4-chlorophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine has a molecular weight of 564.64 g/mol, XLogP of 8.09, 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-chlorophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine is sourced from PubChem (CID 11497801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).