1-(5-bromo-2-methylphenyl)sulfonylcyclobutane-1-carboxylic acid

C12H13BrO4S — CID 116855387

IUPAC1-(5-bromo-2-methylphenyl)sulfonylcyclobutane-1-carboxylic acid
SMILESCc1ccc(Br)cc1S(=O)(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C12H13BrO4S/c1-8-3-4-9(13)7-10(8)18(16,17)12(11(14)15)5-2-6-12/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyUVGWARHGEWDNIQ-UHFFFAOYSA-N
MW333.20 g/mol
LogP2.54
Rot. Bonds3

About 1-(5-bromo-2-methylphenyl)sulfonylcyclobutane-1-carboxylic acid

1-(5-bromo-2-methylphenyl)sulfonylcyclobutane-1-carboxylic acid (PubChem CID 116855387) has the molecular formula C12H13BrO4S and a molecular weight of 333.20 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)sulfonylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)sulfonylcyclobutane-1-carboxylic acid
PubChem CID116855387
Molecular FormulaC12H13BrO4S
Molecular Weight333.20 g/mol
Exact Mass331.97
IUPAC Name1-(5-bromo-2-methylphenyl)sulfonylcyclobutane-1-carboxylic acid
SMILESCc1ccc(Br)cc1S(=O)(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C12H13BrO4S/c1-8-3-4-9(13)7-10(8)18(16,17)12(11(14)15)5-2-6-12/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyUVGWARHGEWDNIQ-UHFFFAOYSA-N
XLogP2.54
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(5-bromo-2-methylphenyl)sulfonylcyclobutane-1-carboxylic 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

1-(2-bromophenyl)sulfonylcyclobutane-1-carboxylic acid
CID 16777928
1-(4-bromophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 7131932
1-(5-bromo-2-methylphenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83057892
1-(4-bromothiophen-2-yl)sulfonylcyclobutane-1-carboxylic acid
CID 116855385
1-[(2,5-dibromophenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 81164987
5-bromo-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 8777711
5-bromo-N-(2-hydroxycyclohexyl)-N,2-dimethylbenzenesulfonamide
CID 102635699
(2R)-2-[(5-bromo-2-methylphenyl)sulfonylamino]propanoic acid
CID 54991350
5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
CID 115455427
1-(2,5-dimethylphenyl)sulfonyl-N-pyridin-4-ylcyclopentane-1-carboxamide
CID 51114730
2-[1-(5-bromo-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681732
[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-piperidin-1-ylmethanone
CID 56807459

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonylcyclobutane-1-carboxylic acid (CID 116855387) is 1-(5-bromo-2-methylphenyl)sulfonylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)sulfonylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)sulfonylcyclobutane-1-carboxylic acid is Cc1ccc(Br)cc1S(=O)(=O)C1(C(=O)O)CCC1.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)sulfonylcyclobutane-1-carboxylic acid?
The InChIKey is UVGWARHGEWDNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4S/c1-8-3-4-9(13)7-10(8)18(16,17)12(11(14)15)5-2-6-12/h3-4,7H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 1-(5-bromo-2-methylphenyl)sulfonylcyclobutane-1-carboxylic acid?
1-(5-bromo-2-methylphenyl)sulfonylcyclobutane-1-carboxylic acid has a molecular weight of 333.20 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)sulfonylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 116855387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).