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

C18H10Br3O3PS2 — CID 11556263

IUPAC3,7-dibromo-11-(4-bromophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESS=P1(Oc2ccc(Br)cc2)Oc2ccc(Br)cc2Sc2cc(Br)ccc2O1
InChIInChI=1S/C18H10Br3O3PS2/c19-11-1-5-14(6-2-11)22-25(26)23-15-7-3-12(20)9-17(15)27-18-10-13(21)4-8-16(18)24-25/h1-10H
InChIKeyBODVYTKKDCBOAB-UHFFFAOYSA-N
MW609.10 g/mol
LogP8.20
Rot. Bonds2

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

3,7-dibromo-11-(4-bromophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine (PubChem CID 11556263) has the molecular formula C18H10Br3O3PS2 and a molecular weight of 609.10 g/mol. Its IUPAC name is 3,7-dibromo-11-(4-bromophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine.

Molecular Properties

Compound Name3,7-dibromo-11-(4-bromophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
PubChem CID11556263
Molecular FormulaC18H10Br3O3PS2
Molecular Weight609.10 g/mol
Exact Mass605.74
IUPAC Name3,7-dibromo-11-(4-bromophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESS=P1(Oc2ccc(Br)cc2)Oc2ccc(Br)cc2Sc2cc(Br)ccc2O1
InChIInChI=1S/C18H10Br3O3PS2/c19-11-1-5-14(6-2-11)22-25(26)23-15-7-3-12(20)9-17(15)27-18-10-13(21)4-8-16(18)24-25/h1-10H
InChIKeyBODVYTKKDCBOAB-UHFFFAOYSA-N
XLogP8.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.10
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3,7-dibromo-11-(4-chlorophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
CID 11497801
3,7-dibromo-11-(2,5-dimethylphenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine
CID 11526915
6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
CID 10691601
6-bromo-19-butan-2-yl-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10,12,14,18,20-nonaene
CID 10836963
8-bromo-1,2,3,4-tetrafluorophenoxathiine
CID 102111147
6-bromo-2,3-bis(4-methoxyphenyl)-2-sulfanylidene-4H-1,3,2λ5-benzoxazaphosphinine
CID 24764073
3,7-dibromo-10-(4-bromophenyl)phenothiazine
CID 638546
11-phenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide
CID 172701636
1-bromo-4-(4-bromophenoxy)benzene
CID 16305
1,3,5-tris(4-bromophenoxy)benzene
CID 102025054
(4-bromophenyl) hypochlorite
CID 141436103
(2S,3aR,5S,7aR)-2-(4-bromophenoxy)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole
CID 170190957

Frequently Asked Questions

What is the IUPAC name of 3,7-dibromo-11-(4-bromophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The IUPAC name of 3,7-dibromo-11-(4-bromophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine (CID 11556263) is 3,7-dibromo-11-(4-bromophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine.
What is the SMILES notation for 3,7-dibromo-11-(4-bromophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The canonical SMILES for 3,7-dibromo-11-(4-bromophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine is S=P1(Oc2ccc(Br)cc2)Oc2ccc(Br)cc2Sc2cc(Br)ccc2O1.
What is the InChIKey of 3,7-dibromo-11-(4-bromophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The InChIKey is BODVYTKKDCBOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Br3O3PS2/c19-11-1-5-14(6-2-11)22-25(26)23-15-7-3-12(20)9-17(15)27-18-10-13(21)4-8-16(18)24-25/h1-10H.
What are the key properties of 3,7-dibromo-11-(4-bromophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine?
3,7-dibromo-11-(4-bromophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine has a molecular weight of 609.10 g/mol, XLogP of 8.20, 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-bromophenoxy)-11-sulfanylidenebenzo[d][1,3,6,2]benzodioxathiaphosphocine is sourced from PubChem (CID 11556263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).