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

C19H13Br2O2PS3 — CID 11584897

IUPAC3,7-dibromo-11-(4-methylphenyl)sulfanyl-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCc1ccc(SP2(=S)Oc3ccc(Br)cc3Sc3cc(Br)ccc3O2)cc1
InChIInChI=1S/C19H13Br2O2PS3/c1-12-2-6-15(7-3-12)27-24(25)22-16-8-4-13(20)10-18(16)26-19-11-14(21)5-9-17(19)23-24/h2-11H,1H3
InChIKeyPENAOLAKLWSGOE-UHFFFAOYSA-N
MW560.29 g/mol
LogP8.46
Rot. Bonds2

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

3,7-dibromo-11-(4-methylphenyl)sulfanyl-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine (PubChem CID 11584897) has the molecular formula C19H13Br2O2PS3 and a molecular weight of 560.29 g/mol. Its IUPAC name is 3,7-dibromo-11-(4-methylphenyl)sulfanyl-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine.

Molecular Properties

Compound Name3,7-dibromo-11-(4-methylphenyl)sulfanyl-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
PubChem CID11584897
Molecular FormulaC19H13Br2O2PS3
Molecular Weight560.29 g/mol
Exact Mass557.82
IUPAC Name3,7-dibromo-11-(4-methylphenyl)sulfanyl-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCc1ccc(SP2(=S)Oc3ccc(Br)cc3Sc3cc(Br)ccc3O2)cc1
InChIInChI=1S/C19H13Br2O2PS3/c1-12-2-6-15(7-3-12)27-24(25)22-16-8-4-13(20)10-18(16)26-19-11-14(21)5-9-17(19)23-24/h2-11H,1H3
InChIKeyPENAOLAKLWSGOE-UHFFFAOYSA-N
XLogP8.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.29
LogP ≤ 58.46
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-methylphenyl)sulfanyl-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The IUPAC name of 3,7-dibromo-11-(4-methylphenyl)sulfanyl-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine (CID 11584897) is 3,7-dibromo-11-(4-methylphenyl)sulfanyl-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine.
What is the SMILES notation for 3,7-dibromo-11-(4-methylphenyl)sulfanyl-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The canonical SMILES for 3,7-dibromo-11-(4-methylphenyl)sulfanyl-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine is Cc1ccc(SP2(=S)Oc3ccc(Br)cc3Sc3cc(Br)ccc3O2)cc1.
What is the InChIKey of 3,7-dibromo-11-(4-methylphenyl)sulfanyl-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The InChIKey is PENAOLAKLWSGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br2O2PS3/c1-12-2-6-15(7-3-12)27-24(25)22-16-8-4-13(20)10-18(16)26-19-11-14(21)5-9-17(19)23-24/h2-11H,1H3.
What are the key properties of 3,7-dibromo-11-(4-methylphenyl)sulfanyl-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
3,7-dibromo-11-(4-methylphenyl)sulfanyl-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine has a molecular weight of 560.29 g/mol, XLogP of 8.46, 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-methylphenyl)sulfanyl-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine is sourced from PubChem (CID 11584897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).