3-[4-(2-bromoacetyl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid

C20H21BrO5S — CID 139559668

IUPAC3-[4-(2-bromoacetyl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid
SMILESC=CCOc1cc(-c2c(C)cc(C)c(S(=O)(=O)O)c2C)ccc1C(=O)CBr
InChIInChI=1S/C20H21BrO5S/c1-5-8-26-18-10-15(6-7-16(18)17(22)11-21)19-12(2)9-13(3)20(14(19)4)27(23,24)25/h5-7,9-10H,1,8,11H2,2-4H3,(H,23,24,25)
InChIKeyXDIDHOIJQLDLGL-UHFFFAOYSA-N
MW453.35 g/mol
LogP4.67
Rot. Bonds7

About 3-[4-(2-bromoacetyl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid

3-[4-(2-bromoacetyl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid (PubChem CID 139559668) has the molecular formula C20H21BrO5S and a molecular weight of 453.35 g/mol. Its IUPAC name is 3-[4-(2-bromoacetyl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[4-(2-bromoacetyl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid
PubChem CID139559668
Molecular FormulaC20H21BrO5S
Molecular Weight453.35 g/mol
Exact Mass452.03
IUPAC Name3-[4-(2-bromoacetyl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid
SMILESC=CCOc1cc(-c2c(C)cc(C)c(S(=O)(=O)O)c2C)ccc1C(=O)CBr
InChIInChI=1S/C20H21BrO5S/c1-5-8-26-18-10-15(6-7-16(18)17(22)11-21)19-12(2)9-13(3)20(14(19)4)27(23,24)25/h5-7,9-10H,1,8,11H2,2-4H3,(H,23,24,25)
InChIKeyXDIDHOIJQLDLGL-UHFFFAOYSA-N
XLogP4.67
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromoacetyl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid?
The IUPAC name of 3-[4-(2-bromoacetyl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid (CID 139559668) is 3-[4-(2-bromoacetyl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid.
What is the SMILES notation for 3-[4-(2-bromoacetyl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid?
The canonical SMILES for 3-[4-(2-bromoacetyl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid is C=CCOc1cc(-c2c(C)cc(C)c(S(=O)(=O)O)c2C)ccc1C(=O)CBr.
What is the InChIKey of 3-[4-(2-bromoacetyl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid?
The InChIKey is XDIDHOIJQLDLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO5S/c1-5-8-26-18-10-15(6-7-16(18)17(22)11-21)19-12(2)9-13(3)20(14(19)4)27(23,24)25/h5-7,9-10H,1,8,11H2,2-4H3,(H,23,24,25).
What are the key properties of 3-[4-(2-bromoacetyl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid?
3-[4-(2-bromoacetyl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid has a molecular weight of 453.35 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bromoacetyl)-3-prop-2-enoxyphenyl]-2,4,6-trimethylbenzenesulfonic acid is sourced from PubChem (CID 139559668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).