methyl 3-(2-methylpropylsulfonyl)benzoate

C12H16O4S — CID 118342719

IUPACmethyl 3-(2-methylpropylsulfonyl)benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)CC(C)C)c1
InChIInChI=1S/C12H16O4S/c1-9(2)8-17(14,15)11-6-4-5-10(7-11)12(13)16-3/h4-7,9H,8H2,1-3H3
InChIKeyRIMXELPTJKXANZ-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.90
Rot. Bonds4

About methyl 3-(2-methylpropylsulfonyl)benzoate

methyl 3-(2-methylpropylsulfonyl)benzoate (PubChem CID 118342719) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is methyl 3-(2-methylpropylsulfonyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-methylpropylsulfonyl)benzoate
PubChem CID118342719
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Namemethyl 3-(2-methylpropylsulfonyl)benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)CC(C)C)c1
InChIInChI=1S/C12H16O4S/c1-9(2)8-17(14,15)11-6-4-5-10(7-11)12(13)16-3/h4-7,9H,8H2,1-3H3
InChIKeyRIMXELPTJKXANZ-UHFFFAOYSA-N
XLogP1.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(methoxymethylsulfonyl)benzoate
CID 170742316
methyl 3-(2,2,2-trifluoroethylsulfonyl)benzoate
CID 71932078
methyl 3-methylsulfonylbenzoate
CID 6432252
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
methyl 3-[2-hydroxypropyl(methyl)sulfamoyl]benzoate
CID 62334814
CID 159558349
CID 159558349
CID 70265363
CID 70265363
methyl 3-(3-hydroxybutylsulfamoyl)benzoate
CID 64913335
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
CID 31758187
carbanide;(3-methoxycarbonylphenyl)sulfonyl-methylazanide;yttrium
CID 58436438
methyl 3-[bromo(ethyl)sulfamoyl]benzoate
CID 155615787

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylpropylsulfonyl)benzoate?
The IUPAC name of methyl 3-(2-methylpropylsulfonyl)benzoate (CID 118342719) is methyl 3-(2-methylpropylsulfonyl)benzoate.
What is the SMILES notation for methyl 3-(2-methylpropylsulfonyl)benzoate?
The canonical SMILES for methyl 3-(2-methylpropylsulfonyl)benzoate is COC(=O)c1cccc(S(=O)(=O)CC(C)C)c1.
What is the InChIKey of methyl 3-(2-methylpropylsulfonyl)benzoate?
The InChIKey is RIMXELPTJKXANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-9(2)8-17(14,15)11-6-4-5-10(7-11)12(13)16-3/h4-7,9H,8H2,1-3H3.
What are the key properties of methyl 3-(2-methylpropylsulfonyl)benzoate?
methyl 3-(2-methylpropylsulfonyl)benzoate has a molecular weight of 256.32 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylpropylsulfonyl)benzoate is sourced from PubChem (CID 118342719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).