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'}

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Related Compounds

3,5-dibromo-4-prop-2-enoxybenzenesulfonyl chloride
CID 82909661
1,3-dibromo-5-[(E)-2-nitroethenyl]-2-prop-2-enoxybenzene
CID 126375934
3-[2,6-dibromo-4-[3,5-dibromo-4-(2-carboxyethoxy)phenyl]sulfonylphenoxy]propanoic acid
CID 101288486
3,5-dibromo-4-[(E)-3-chloroprop-2-enoxy]benzenesulfonamide
CID 82915114
2-[2-[2,6-dibromo-4-[3,5-dibromo-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfonylphenoxy]ethoxy]ethanol
CID 139790389
2-bromo-3-[2,6-dibromo-4-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonylphenoxy]propan-1-ol
CID 139784922
1,3-dibromo-5-[3,5-dibromo-4-(trideuteriomethoxy)phenyl]sulfonyl-2-(trideuteriomethoxy)benzene
CID 169446885
5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4116785
3,5-dibromo-4-ethoxybenzenesulfonyl chloride
CID 43134474
[2,6-dibromo-4-(3,5-dibromo-4-methoxyphenyl)sulfonylphenyl] acetate
CID 59745424
prop-2-enyl 2-(2,4,6-tribromophenoxy)acetate
CID 139610668
(Z)-1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6080827

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).