2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate

C12H8Br3O7S- — CID 156666356

IUPAC2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate
SMILESO=C(/C=C\C(=O)Oc1c(Br)cc(Br)cc1Br)OCCS(=O)(=O)[O-]
InChIInChI=1S/C12H9Br3O7S/c13-7-5-8(14)12(9(15)6-7)22-11(17)2-1-10(16)21-3-4-23(18,19)20/h1-2,5-6H,3-4H2,(H,18,19,20)/p-1/b2-1-
InChIKeyUICPEXBNUYISKT-UPHRSURJSA-M
MW535.97 g/mol
LogP2.52
Rot. Bonds6

About 2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate

2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate (PubChem CID 156666356) has the molecular formula C12H8Br3O7S- and a molecular weight of 535.97 g/mol. Its IUPAC name is 2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate
PubChem CID156666356
Molecular FormulaC12H8Br3O7S-
Molecular Weight535.97 g/mol
Exact Mass532.75
IUPAC Name2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate
SMILESO=C(/C=C\C(=O)Oc1c(Br)cc(Br)cc1Br)OCCS(=O)(=O)[O-]
InChIInChI=1S/C12H9Br3O7S/c13-7-5-8(14)12(9(15)6-7)22-11(17)2-1-10(16)21-3-4-23(18,19)20/h1-2,5-6H,3-4H2,(H,18,19,20)/p-1/b2-1-
InChIKeyUICPEXBNUYISKT-UPHRSURJSA-M
XLogP2.52
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.97
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 158796227
2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate
CID 156666415
(2,4,6-tribromophenyl) 2,2-dichloroacetate
CID 14365696
calcium bis(2-prop-2-enoyloxyethanesulfonate)
CID 142701395
(2,4,6-tribromophenyl) propanoate
CID 3018659
3,5-dibromo-2-[(E)-4-[2,4-dibromo-6-(dihydroxymethyl)phenoxy]-4-oxobut-2-enoyl]oxybenzoic acid
CID 177194221
(2,4,6-tribromophenyl) N-chlorosulfonylcarbamate
CID 116799018
(2,4,6-tribromophenyl) 3,5-dibromobenzoate
CID 19911714
2-[2-(2,4,6-triiodophenoxy)acetyl]oxyethanesulfonate
CID 153471819
[2,4-dibromo-6-(2-nitroethenyl)phenyl] propanoate
CID 3987245
1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxyethanesulfonic acid
CID 158925962
1,3,5-tribromo-2-[1-(2,4,6-tribromophenoxy)ethenoxy]benzene
CID 138377093

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate?
The IUPAC name of 2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate (CID 156666356) is 2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate?
The canonical SMILES for 2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate is O=C(/C=C\C(=O)Oc1c(Br)cc(Br)cc1Br)OCCS(=O)(=O)[O-].
What is the InChIKey of 2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate?
The InChIKey is UICPEXBNUYISKT-UPHRSURJSA-M. The full InChI is InChI=1S/C12H9Br3O7S/c13-7-5-8(14)12(9(15)6-7)22-11(17)2-1-10(16)21-3-4-23(18,19)20/h1-2,5-6H,3-4H2,(H,18,19,20)/p-1/b2-1-.
What are the key properties of 2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate?
2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate has a molecular weight of 535.97 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate is sourced from PubChem (CID 156666356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).