1,3-dibromo-5-[3,5-dibromo-4-(trideuteriomethoxy)phenyl]sulfonyl-2-(trideuteriomethoxy)benzene

C14H10Br4O4S — CID 169446885

IUPAC1,3-dibromo-5-[3,5-dibromo-4-(trideuteriomethoxy)phenyl]sulfonyl-2-(trideuteriomethoxy)benzene
SMILES[2H]C([2H])([2H])Oc1c(Br)cc(S(=O)(=O)c2cc(Br)c(OC([2H])([2H])[2H])c(Br)c2)cc1Br
InChIInChI=1S/C14H10Br4O4S/c1-21-13-9(15)3-7(4-10(13)16)23(19,20)8-5-11(17)14(22-2)12(18)6-8/h3-6H,1-2H3/i1D3,2D3
InChIKeyMVCCPHIOCLZPGZ-WFGJKAKNSA-N
MW599.95 g/mol
LogP5.59
Rot. Bonds6

About 1,3-dibromo-5-[3,5-dibromo-4-(trideuteriomethoxy)phenyl]sulfonyl-2-(trideuteriomethoxy)benzene

1,3-dibromo-5-[3,5-dibromo-4-(trideuteriomethoxy)phenyl]sulfonyl-2-(trideuteriomethoxy)benzene (PubChem CID 169446885) has the molecular formula C14H10Br4O4S and a molecular weight of 599.95 g/mol. Its IUPAC name is 1,3-dibromo-5-[3,5-dibromo-4-(trideuteriomethoxy)phenyl]sulfonyl-2-(trideuteriomethoxy)benzene.

Molecular Properties

Compound Name1,3-dibromo-5-[3,5-dibromo-4-(trideuteriomethoxy)phenyl]sulfonyl-2-(trideuteriomethoxy)benzene
PubChem CID169446885
Molecular FormulaC14H10Br4O4S
Molecular Weight599.95 g/mol
Exact Mass595.74
IUPAC Name1,3-dibromo-5-[3,5-dibromo-4-(trideuteriomethoxy)phenyl]sulfonyl-2-(trideuteriomethoxy)benzene
SMILES[2H]C([2H])([2H])Oc1c(Br)cc(S(=O)(=O)c2cc(Br)c(OC([2H])([2H])[2H])c(Br)c2)cc1Br
InChIInChI=1S/C14H10Br4O4S/c1-21-13-9(15)3-7(4-10(13)16)23(19,20)8-5-11(17)14(22-2)12(18)6-8/h3-6H,1-2H3/i1D3,2D3
InChIKeyMVCCPHIOCLZPGZ-WFGJKAKNSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.95
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2,6-dibromo-4-(3,5-dibromo-4-methoxyphenyl)sulfonylphenyl] acetate
CID 59745424
1-bromo-3,5-difluoro-2-(trideuteriomethoxy)benzene
CID 102571531
3-[2,6-dibromo-4-[3,5-dibromo-4-(2-carboxyethoxy)phenyl]sulfonylphenoxy]propanoic acid
CID 101288486
2-[2-[2,6-dibromo-4-[3,5-dibromo-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfonylphenoxy]ethoxy]ethanol
CID 139790389
2,6-dibromo-4-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonylphenolate
CID 3854389
3,5-dibromo-4-ethoxybenzenesulfonyl chloride
CID 43134474
2-bromo-3-[2,6-dibromo-4-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonylphenoxy]propan-1-ol
CID 139784922
1-bromo-4-(4-bromo-3-chlorophenyl)sulfonyl-2-chlorobenzene
CID 2388443
7-bromo-5-(4-methylphenyl)sulfonyl-1-benzofuran
CID 66893202
3,5-dibromo-4-(2-ethylsulfonylethoxy)benzenesulfonyl chloride
CID 61057682
3,5-dibromo-4-(3-ethoxypropoxy)benzenesulfonyl chloride
CID 65176689
deuterio(fluoro)methane;1,3-dibromo-2-methoxy-5-methylbenzene;2,6-dibromo-4-methylphenol
CID 163588107

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-[3,5-dibromo-4-(trideuteriomethoxy)phenyl]sulfonyl-2-(trideuteriomethoxy)benzene?
The IUPAC name of 1,3-dibromo-5-[3,5-dibromo-4-(trideuteriomethoxy)phenyl]sulfonyl-2-(trideuteriomethoxy)benzene (CID 169446885) is 1,3-dibromo-5-[3,5-dibromo-4-(trideuteriomethoxy)phenyl]sulfonyl-2-(trideuteriomethoxy)benzene.
What is the SMILES notation for 1,3-dibromo-5-[3,5-dibromo-4-(trideuteriomethoxy)phenyl]sulfonyl-2-(trideuteriomethoxy)benzene?
The canonical SMILES for 1,3-dibromo-5-[3,5-dibromo-4-(trideuteriomethoxy)phenyl]sulfonyl-2-(trideuteriomethoxy)benzene is [2H]C([2H])([2H])Oc1c(Br)cc(S(=O)(=O)c2cc(Br)c(OC([2H])([2H])[2H])c(Br)c2)cc1Br.
What is the InChIKey of 1,3-dibromo-5-[3,5-dibromo-4-(trideuteriomethoxy)phenyl]sulfonyl-2-(trideuteriomethoxy)benzene?
The InChIKey is MVCCPHIOCLZPGZ-WFGJKAKNSA-N. The full InChI is InChI=1S/C14H10Br4O4S/c1-21-13-9(15)3-7(4-10(13)16)23(19,20)8-5-11(17)14(22-2)12(18)6-8/h3-6H,1-2H3/i1D3,2D3.
What are the key properties of 1,3-dibromo-5-[3,5-dibromo-4-(trideuteriomethoxy)phenyl]sulfonyl-2-(trideuteriomethoxy)benzene?
1,3-dibromo-5-[3,5-dibromo-4-(trideuteriomethoxy)phenyl]sulfonyl-2-(trideuteriomethoxy)benzene has a molecular weight of 599.95 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-[3,5-dibromo-4-(trideuteriomethoxy)phenyl]sulfonyl-2-(trideuteriomethoxy)benzene is sourced from PubChem (CID 169446885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).