2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid

C14H13Br3O7S — CID 158796227

IUPAC2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid
SMILESCC(C)(CS(=O)(=O)O)OC(=O)/C=C/C(=O)Oc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C14H13Br3O7S/c1-14(2,7-25(20,21)22)24-12(19)4-3-11(18)23-13-9(16)5-8(15)6-10(13)17/h3-6H,7H2,1-2H3,(H,20,21,22)/b4-3+
InChIKeyFRKOKLCPISIKKF-ONEGZZNKSA-N
MW565.03 g/mol
LogP3.65
Rot. Bonds6

About 2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid

2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid (PubChem CID 158796227) has the molecular formula C14H13Br3O7S and a molecular weight of 565.03 g/mol. Its IUPAC name is 2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid
PubChem CID158796227
Molecular FormulaC14H13Br3O7S
Molecular Weight565.03 g/mol
Exact Mass561.79
IUPAC Name2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid
SMILESCC(C)(CS(=O)(=O)O)OC(=O)/C=C/C(=O)Oc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C14H13Br3O7S/c1-14(2,7-25(20,21)22)24-12(19)4-3-11(18)23-13-9(16)5-8(15)6-10(13)17/h3-6H,7H2,1-2H3,(H,20,21,22)/b4-3+
InChIKeyFRKOKLCPISIKKF-ONEGZZNKSA-N
XLogP3.65
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.03
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate
CID 156666356
2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid
CID 157090699
(2,4,6-tribromophenyl) propanoate
CID 3018659
4-O-(1,1-dibromopropyl) 1-O-(2,3,4,5,6-pentabromophenyl) (E)-but-2-enedioate
CID 88729269
(2,4,6-tribromophenyl) N-chlorosulfonylcarbamate
CID 116799018
(2,4,6-tribromophenyl) 2,2-dichloroacetate
CID 14365696
3,5-dibromo-2-[(E)-4-[2,4-dibromo-6-(dihydroxymethyl)phenoxy]-4-oxobut-2-enoyl]oxybenzoic acid
CID 177194221
3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonic acid
CID 157183473
1,4-dibromobenzene;2,2-dimethylpropane-1-sulfonic acid
CID 174571058
1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxyethanesulfonic acid
CID 158925962
3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxypropane-1-sulfonic acid
CID 157183476
methyl 2-(2,4,6-tribromophenoxy)pent-2-enoate
CID 174815587

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid (CID 158796227) is 2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid is CC(C)(CS(=O)(=O)O)OC(=O)/C=C/C(=O)Oc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid?
The InChIKey is FRKOKLCPISIKKF-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H13Br3O7S/c1-14(2,7-25(20,21)22)24-12(19)4-3-11(18)23-13-9(16)5-8(15)6-10(13)17/h3-6H,7H2,1-2H3,(H,20,21,22)/b4-3+.
What are the key properties of 2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid?
2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid has a molecular weight of 565.03 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 158796227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).