2,6-dibromo-4-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonylphenolate

C15H9Br4O4S- — CID 3854389

IUPAC2,6-dibromo-4-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonylphenolate
SMILESC=CCOc1c(Br)cc(S(=O)(=O)c2cc(Br)c([O-])c(Br)c2)cc1Br
InChIInChI=1S/C15H10Br4O4S/c1-2-3-23-15-12(18)6-9(7-13(15)19)24(21,22)8-4-10(16)14(20)11(17)5-8/h2,4-7,20H,1,3H2/p-1
InChIKeyIQABBECQJZWHAN-UHFFFAOYSA-M
MW604.92 g/mol
LogP5.21
Rot. Bonds5

About 2,6-dibromo-4-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonylphenolate

2,6-dibromo-4-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonylphenolate (PubChem CID 3854389) has the molecular formula C15H9Br4O4S- and a molecular weight of 604.92 g/mol. Its IUPAC name is 2,6-dibromo-4-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonylphenolate.

Molecular Properties

Compound Name2,6-dibromo-4-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonylphenolate
PubChem CID3854389
Molecular FormulaC15H9Br4O4S-
Molecular Weight604.92 g/mol
Exact Mass600.70
IUPAC Name2,6-dibromo-4-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonylphenolate
SMILESC=CCOc1c(Br)cc(S(=O)(=O)c2cc(Br)c([O-])c(Br)c2)cc1Br
InChIInChI=1S/C15H10Br4O4S/c1-2-3-23-15-12(18)6-9(7-13(15)19)24(21,22)8-4-10(16)14(20)11(17)5-8/h2,4-7,20H,1,3H2/p-1
InChIKeyIQABBECQJZWHAN-UHFFFAOYSA-M
XLogP5.21
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.92
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,6-dibromo-4-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonylphenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonylphenolate?
The IUPAC name of 2,6-dibromo-4-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonylphenolate (CID 3854389) is 2,6-dibromo-4-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonylphenolate.
What is the SMILES notation for 2,6-dibromo-4-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonylphenolate?
The canonical SMILES for 2,6-dibromo-4-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonylphenolate is C=CCOc1c(Br)cc(S(=O)(=O)c2cc(Br)c([O-])c(Br)c2)cc1Br.
What is the InChIKey of 2,6-dibromo-4-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonylphenolate?
The InChIKey is IQABBECQJZWHAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H10Br4O4S/c1-2-3-23-15-12(18)6-9(7-13(15)19)24(21,22)8-4-10(16)14(20)11(17)5-8/h2,4-7,20H,1,3H2/p-1.
What are the key properties of 2,6-dibromo-4-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonylphenolate?
2,6-dibromo-4-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonylphenolate has a molecular weight of 604.92 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonylphenolate is sourced from PubChem (CID 3854389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).