methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate

C13H17BrO4S — CID 102766352

IUPACmethyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)CC(C)C)c(Br)c1
InChIInChI=1S/C13H17BrO4S/c1-9(2)7-19(16,17)8-11-5-4-10(6-12(11)14)13(15)18-3/h4-6,9H,7-8H2,1-3H3
InChIKeyNMMAAXMGBWSSOU-UHFFFAOYSA-N
MW349.25 g/mol
LogP2.81
Rot. Bonds5

About methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate

methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate (PubChem CID 102766352) has the molecular formula C13H17BrO4S and a molecular weight of 349.25 g/mol. Its IUPAC name is methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate
PubChem CID102766352
Molecular FormulaC13H17BrO4S
Molecular Weight349.25 g/mol
Exact Mass348.00
IUPAC Namemethyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)CC(C)C)c(Br)c1
InChIInChI=1S/C13H17BrO4S/c1-9(2)7-19(16,17)8-11-5-4-10(6-12(11)14)13(15)18-3/h4-6,9H,7-8H2,1-3H3
InChIKeyNMMAAXMGBWSSOU-UHFFFAOYSA-N
XLogP2.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate 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 3-bromo-4-(3-methoxypropylsulfonylmethyl)benzoate
CID 102766381
methyl 3-bromo-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzoate
CID 102767386
methyl 3-bromo-4-(oxolan-2-ylmethylsulfonylmethyl)benzoate
CID 106493670
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate
CID 102767003
methyl 3-bromo-4-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoate
CID 102766740
methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate
CID 122467504
methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate
CID 102765540
methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate
CID 102766410
methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
CID 102766892
methyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate
CID 102765566

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate?
The IUPAC name of methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate (CID 102766352) is methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate?
The canonical SMILES for methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate is COC(=O)c1ccc(CS(=O)(=O)CC(C)C)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate?
The InChIKey is NMMAAXMGBWSSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4S/c1-9(2)7-19(16,17)8-11-5-4-10(6-12(11)14)13(15)18-3/h4-6,9H,7-8H2,1-3H3.
What are the key properties of methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate?
methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate has a molecular weight of 349.25 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate is sourced from PubChem (CID 102766352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).