2-bromo-3-[2,6-dibromo-4-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonylphenoxy]propan-1-ol

C18H15Br7O5S — CID 139784922

IUPAC2-bromo-3-[2,6-dibromo-4-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonylphenoxy]propan-1-ol
SMILESO=S(=O)(c1cc(Br)c(OCC(Br)CO)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1
InChIInChI=1S/C18H15Br7O5S/c19-5-9(20)7-29-17-13(22)1-11(2-14(17)23)31(27,28)12-3-15(24)18(16(25)4-12)30-8-10(21)6-26/h1-4,9-10,26H,5-8H2
InChIKeyRIZXFQVZGPFAOD-UHFFFAOYSA-N
MW902.71 g/mol
LogP7.24
Rot. Bonds10

About 2-bromo-3-[2,6-dibromo-4-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonylphenoxy]propan-1-ol

2-bromo-3-[2,6-dibromo-4-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonylphenoxy]propan-1-ol (PubChem CID 139784922) has the molecular formula C18H15Br7O5S and a molecular weight of 902.71 g/mol. Its IUPAC name is 2-bromo-3-[2,6-dibromo-4-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonylphenoxy]propan-1-ol.

Molecular Properties

Compound Name2-bromo-3-[2,6-dibromo-4-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonylphenoxy]propan-1-ol
PubChem CID139784922
Molecular FormulaC18H15Br7O5S
Molecular Weight902.71 g/mol
Exact Mass895.49
IUPAC Name2-bromo-3-[2,6-dibromo-4-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonylphenoxy]propan-1-ol
SMILESO=S(=O)(c1cc(Br)c(OCC(Br)CO)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1
InChIInChI=1S/C18H15Br7O5S/c19-5-9(20)7-29-17-13(22)1-11(2-14(17)23)31(27,28)12-3-15(24)18(16(25)4-12)30-8-10(21)6-26/h1-4,9-10,26H,5-8H2
InChIKeyRIZXFQVZGPFAOD-UHFFFAOYSA-N
XLogP7.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.71
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]-2-(2,3-dibromopropoxy)benzene
CID 22186312
1,3-dibromo-2-(2,3-dibromopropoxy)-5-propan-2-ylbenzene
CID 20780618
CID 161016170
CID 161016170
1,3-dibromo-5-[1-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propyl]-2-(2,3-dibromopropoxy)benzene
CID 87628869
2-[2-[2,6-dibromo-4-[3,5-dibromo-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfonylphenoxy]ethoxy]ethanol
CID 139790389
3-[2,6-dibromo-4-[3,5-dibromo-4-(2-carboxyethoxy)phenyl]sulfonylphenoxy]propanoic acid
CID 101288486
1,5-dibromo-3-[2-[3,5-dibromo-2-(2,3-dibromopropoxy)phenyl]propan-2-yl]-2-(2,3-dibromopropoxy)benzene
CID 20503938
1,3-dibromo-2-[3-bromo-2-[(2-methylpropan-2-yl)oxy]propoxy]-5-[2-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propan-2-yl]benzene
CID 139784989
2,6-dibromo-4-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonylphenolate
CID 3854389
1,3-dibromo-5-[3,5-dibromo-4-(trideuteriomethoxy)phenyl]sulfonyl-2-(trideuteriomethoxy)benzene
CID 169446885
1,3-dibromo-2-(3-bromo-2-octoxypropoxy)-5-[[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]methyl]benzene
CID 139829098
[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methanol
CID 107739092

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[2,6-dibromo-4-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonylphenoxy]propan-1-ol?
The IUPAC name of 2-bromo-3-[2,6-dibromo-4-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonylphenoxy]propan-1-ol (CID 139784922) is 2-bromo-3-[2,6-dibromo-4-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonylphenoxy]propan-1-ol.
What is the SMILES notation for 2-bromo-3-[2,6-dibromo-4-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonylphenoxy]propan-1-ol?
The canonical SMILES for 2-bromo-3-[2,6-dibromo-4-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonylphenoxy]propan-1-ol is O=S(=O)(c1cc(Br)c(OCC(Br)CO)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1.
What is the InChIKey of 2-bromo-3-[2,6-dibromo-4-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonylphenoxy]propan-1-ol?
The InChIKey is RIZXFQVZGPFAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br7O5S/c19-5-9(20)7-29-17-13(22)1-11(2-14(17)23)31(27,28)12-3-15(24)18(16(25)4-12)30-8-10(21)6-26/h1-4,9-10,26H,5-8H2.
What are the key properties of 2-bromo-3-[2,6-dibromo-4-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonylphenoxy]propan-1-ol?
2-bromo-3-[2,6-dibromo-4-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonylphenoxy]propan-1-ol has a molecular weight of 902.71 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[2,6-dibromo-4-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonylphenoxy]propan-1-ol is sourced from PubChem (CID 139784922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).