1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonyl-2-methoxybenzene

C16H12Br6O4S — CID 4245644

IUPAC1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonyl-2-methoxybenzene
SMILESCOc1c(Br)cc(S(=O)(=O)c2cc(Br)c(OCC(Br)CBr)c(Br)c2)cc1Br
InChIInChI=1S/C16H12Br6O4S/c1-25-15-11(19)2-9(3-12(15)20)27(23,24)10-4-13(21)16(14(22)5-10)26-7-8(18)6-17/h2-5,8H,6-7H2,1H3
InChIKeyBJADNTCOOKZKMD-UHFFFAOYSA-N
MW779.76 g/mol
LogP7.12
Rot. Bonds7

About 1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonyl-2-methoxybenzene

1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonyl-2-methoxybenzene (PubChem CID 4245644) has the molecular formula C16H12Br6O4S and a molecular weight of 779.76 g/mol. Its IUPAC name is 1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonyl-2-methoxybenzene.

Molecular Properties

Compound Name1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonyl-2-methoxybenzene
PubChem CID4245644
Molecular FormulaC16H12Br6O4S
Molecular Weight779.76 g/mol
Exact Mass773.56
IUPAC Name1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonyl-2-methoxybenzene
SMILESCOc1c(Br)cc(S(=O)(=O)c2cc(Br)c(OCC(Br)CBr)c(Br)c2)cc1Br
InChIInChI=1S/C16H12Br6O4S/c1-25-15-11(19)2-9(3-12(15)20)27(23,24)10-4-13(21)16(14(22)5-10)26-7-8(18)6-17/h2-5,8H,6-7H2,1H3
InChIKeyBJADNTCOOKZKMD-UHFFFAOYSA-N
XLogP7.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.76
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonyl-2-methoxybenzene?
The IUPAC name of 1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonyl-2-methoxybenzene (CID 4245644) is 1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonyl-2-methoxybenzene.
What is the SMILES notation for 1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonyl-2-methoxybenzene?
The canonical SMILES for 1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonyl-2-methoxybenzene is COc1c(Br)cc(S(=O)(=O)c2cc(Br)c(OCC(Br)CBr)c(Br)c2)cc1Br.
What is the InChIKey of 1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonyl-2-methoxybenzene?
The InChIKey is BJADNTCOOKZKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br6O4S/c1-25-15-11(19)2-9(3-12(15)20)27(23,24)10-4-13(21)16(14(22)5-10)26-7-8(18)6-17/h2-5,8H,6-7H2,1H3.
What are the key properties of 1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonyl-2-methoxybenzene?
1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonyl-2-methoxybenzene has a molecular weight of 779.76 g/mol, XLogP of 7.12, 7 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-(2,3-dibromopropoxy)phenyl]sulfonyl-2-methoxybenzene is sourced from PubChem (CID 4245644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).