1,3-dibromo-5-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonyl-2-prop-2-enoxybenzene

C18H14Br4O4S — CID 4599436

IUPAC1,3-dibromo-5-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonyl-2-prop-2-enoxybenzene
SMILESC=CCOc1c(Br)cc(S(=O)(=O)c2cc(Br)c(OCC=C)c(Br)c2)cc1Br
InChIInChI=1S/C18H14Br4O4S/c1-3-5-25-17-13(19)7-11(8-14(17)20)27(23,24)12-9-15(21)18(16(22)10-12)26-6-4-2/h3-4,7-10H,1-2,5-6H2
InChIKeyYORQPOLKPQNTOO-UHFFFAOYSA-N
MW645.99 g/mol
LogP6.70
Rot. Bonds8

About 1,3-dibromo-5-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonyl-2-prop-2-enoxybenzene

1,3-dibromo-5-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonyl-2-prop-2-enoxybenzene (PubChem CID 4599436) has the molecular formula C18H14Br4O4S and a molecular weight of 645.99 g/mol. Its IUPAC name is 1,3-dibromo-5-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonyl-2-prop-2-enoxybenzene.

Molecular Properties

Compound Name1,3-dibromo-5-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonyl-2-prop-2-enoxybenzene
PubChem CID4599436
Molecular FormulaC18H14Br4O4S
Molecular Weight645.99 g/mol
Exact Mass641.73
IUPAC Name1,3-dibromo-5-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonyl-2-prop-2-enoxybenzene
SMILESC=CCOc1c(Br)cc(S(=O)(=O)c2cc(Br)c(OCC=C)c(Br)c2)cc1Br
InChIInChI=1S/C18H14Br4O4S/c1-3-5-25-17-13(19)7-11(8-14(17)20)27(23,24)12-9-15(21)18(16(22)10-12)26-6-4-2/h3-4,7-10H,1-2,5-6H2
InChIKeyYORQPOLKPQNTOO-UHFFFAOYSA-N
XLogP6.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.99
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonyl-2-prop-2-enoxybenzene?
The IUPAC name of 1,3-dibromo-5-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonyl-2-prop-2-enoxybenzene (CID 4599436) is 1,3-dibromo-5-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonyl-2-prop-2-enoxybenzene.
What is the SMILES notation for 1,3-dibromo-5-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonyl-2-prop-2-enoxybenzene?
The canonical SMILES for 1,3-dibromo-5-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonyl-2-prop-2-enoxybenzene is C=CCOc1c(Br)cc(S(=O)(=O)c2cc(Br)c(OCC=C)c(Br)c2)cc1Br.
What is the InChIKey of 1,3-dibromo-5-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonyl-2-prop-2-enoxybenzene?
The InChIKey is YORQPOLKPQNTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br4O4S/c1-3-5-25-17-13(19)7-11(8-14(17)20)27(23,24)12-9-15(21)18(16(22)10-12)26-6-4-2/h3-4,7-10H,1-2,5-6H2.
What are the key properties of 1,3-dibromo-5-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonyl-2-prop-2-enoxybenzene?
1,3-dibromo-5-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonyl-2-prop-2-enoxybenzene has a molecular weight of 645.99 g/mol, XLogP of 6.70, 8 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-prop-2-enoxyphenyl)sulfonyl-2-prop-2-enoxybenzene is sourced from PubChem (CID 4599436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).