2-(4-bromophenyl)sulfonyl-2-methylpropanoic acid

C10H11BrO4S — CID 47003218

IUPAC2-(4-bromophenyl)sulfonyl-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H11BrO4S/c1-10(2,9(12)13)16(14,15)8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
InChIKeyRSQKRUYZPIALKA-UHFFFAOYSA-N
MW307.17 g/mol
LogP2.09
Rot. Bonds3

About 2-(4-bromophenyl)sulfonyl-2-methylpropanoic acid

2-(4-bromophenyl)sulfonyl-2-methylpropanoic acid (PubChem CID 47003218) has the molecular formula C10H11BrO4S and a molecular weight of 307.17 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfonyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfonyl-2-methylpropanoic acid
PubChem CID47003218
Molecular FormulaC10H11BrO4S
Molecular Weight307.17 g/mol
Exact Mass305.96
IUPAC Name2-(4-bromophenyl)sulfonyl-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H11BrO4S/c1-10(2,9(12)13)16(14,15)8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
InChIKeyRSQKRUYZPIALKA-UHFFFAOYSA-N
XLogP2.09
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromophenyl)sulfonyl-2-methylpropanoic acid 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-(4-bromophenyl)sulfonyl-2-methylpropanoic acid?
The IUPAC name of 2-(4-bromophenyl)sulfonyl-2-methylpropanoic acid (CID 47003218) is 2-(4-bromophenyl)sulfonyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(4-bromophenyl)sulfonyl-2-methylpropanoic acid?
The canonical SMILES for 2-(4-bromophenyl)sulfonyl-2-methylpropanoic acid is CC(C)(C(=O)O)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfonyl-2-methylpropanoic acid?
The InChIKey is RSQKRUYZPIALKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO4S/c1-10(2,9(12)13)16(14,15)8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13).
What are the key properties of 2-(4-bromophenyl)sulfonyl-2-methylpropanoic acid?
2-(4-bromophenyl)sulfonyl-2-methylpropanoic acid has a molecular weight of 307.17 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfonyl-2-methylpropanoic acid is sourced from PubChem (CID 47003218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).