methyl 2-bromo-4-ethylsulfonylbenzoate

C10H11BrO4S — CID 146240570

IUPACmethyl 2-bromo-4-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccc(C(=O)OC)c(Br)c1
InChIInChI=1S/C10H11BrO4S/c1-3-16(13,14)7-4-5-8(9(11)6-7)10(12)15-2/h4-6H,3H2,1-2H3
InChIKeyAQDDOYQPMPDEBE-UHFFFAOYSA-N
MW307.17 g/mol
LogP2.03
Rot. Bonds3

About methyl 2-bromo-4-ethylsulfonylbenzoate

methyl 2-bromo-4-ethylsulfonylbenzoate (PubChem CID 146240570) has the molecular formula C10H11BrO4S and a molecular weight of 307.17 g/mol. Its IUPAC name is methyl 2-bromo-4-ethylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-ethylsulfonylbenzoate
PubChem CID146240570
Molecular FormulaC10H11BrO4S
Molecular Weight307.17 g/mol
Exact Mass305.96
IUPAC Namemethyl 2-bromo-4-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccc(C(=O)OC)c(Br)c1
InChIInChI=1S/C10H11BrO4S/c1-3-16(13,14)7-4-5-8(9(11)6-7)10(12)15-2/h4-6H,3H2,1-2H3
InChIKeyAQDDOYQPMPDEBE-UHFFFAOYSA-N
XLogP2.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-bromo-4-ethylsulfonylbenzoate 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

methyl 2-bromo-4-(ethylsulfonylamino)benzoate
CID 172609678
methyl 5-ethylsulfonyl-1H-indole-3-carboxylate
CID 83984813
methyl 2-bromo-5-(2-hydroxypropylsulfonyl)benzoate
CID 167928864
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate
CID 47131741
methyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate
CID 166307270
methyl 4-(2-aminoethyl)-2-bromobenzoate
CID 171616420
methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 7803480
1-(2-bromo-4-methylsulfonylphenyl)propan-1-one
CID 174296719
2-bromo-4-chlorobenzoic acid;methanol;methyl 2-bromo-4-chlorobenzoate;sulfuric acid
CID 158790504
methyl 2-bromo-4-(3-bromopropanoyl)benzoate
CID 134648648
methyl 2-bromo-4-(3-methyl-2-oxobutyl)benzoate
CID 138672825

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-ethylsulfonylbenzoate?
The IUPAC name of methyl 2-bromo-4-ethylsulfonylbenzoate (CID 146240570) is methyl 2-bromo-4-ethylsulfonylbenzoate.
What is the SMILES notation for methyl 2-bromo-4-ethylsulfonylbenzoate?
The canonical SMILES for methyl 2-bromo-4-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccc(C(=O)OC)c(Br)c1.
What is the InChIKey of methyl 2-bromo-4-ethylsulfonylbenzoate?
The InChIKey is AQDDOYQPMPDEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO4S/c1-3-16(13,14)7-4-5-8(9(11)6-7)10(12)15-2/h4-6H,3H2,1-2H3.
What are the key properties of methyl 2-bromo-4-ethylsulfonylbenzoate?
methyl 2-bromo-4-ethylsulfonylbenzoate has a molecular weight of 307.17 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-ethylsulfonylbenzoate is sourced from PubChem (CID 146240570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).