methyl 2-methyl-6-methylsulfonylbenzoate

C10H12O4S — CID 174534028

IUPACmethyl 2-methyl-6-methylsulfonylbenzoate
SMILESCOC(=O)c1c(C)cccc1S(C)(=O)=O
InChIInChI=1S/C10H12O4S/c1-7-5-4-6-8(15(3,12)13)9(7)10(11)14-2/h4-6H,1-3H3
InChIKeyHFYYCQZDWHOQQH-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.19
Rot. Bonds2

About methyl 2-methyl-6-methylsulfonylbenzoate

methyl 2-methyl-6-methylsulfonylbenzoate (PubChem CID 174534028) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is methyl 2-methyl-6-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-methyl-6-methylsulfonylbenzoate
PubChem CID174534028
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Namemethyl 2-methyl-6-methylsulfonylbenzoate
SMILESCOC(=O)c1c(C)cccc1S(C)(=O)=O
InChIInChI=1S/C10H12O4S/c1-7-5-4-6-8(15(3,12)13)9(7)10(11)14-2/h4-6H,1-3H3
InChIKeyHFYYCQZDWHOQQH-UHFFFAOYSA-N
XLogP1.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-6-methylsulfonylbenzamide
CID 153435750
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
methyl 3-formyl-2-methyl-6-methylsulfonylbenzoate
CID 23178667
methyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate
CID 22922977
methyl 2-(ethylamino)-6-methylbenzoate
CID 130734584
methyl 2-[(3-cyanophenyl)sulfamoyl]-6-methylbenzoate
CID 49186745
methyl 2-[(3-cyanophenyl)-methylsulfamoyl]-6-methylbenzoate
CID 49189851
ethane;methyl 2-methyl-6-propan-2-ylbenzoate
CID 144651677
methyl 2-[(1R)-1-aminoethyl]-6-methylbenzoate
CID 131124191
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
magnesium;2,3-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 175550804
methyl 2-methyl-3,6-bis(2-methylphenyl)benzoate
CID 58232399

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-6-methylsulfonylbenzoate?
The IUPAC name of methyl 2-methyl-6-methylsulfonylbenzoate (CID 174534028) is methyl 2-methyl-6-methylsulfonylbenzoate.
What is the SMILES notation for methyl 2-methyl-6-methylsulfonylbenzoate?
The canonical SMILES for methyl 2-methyl-6-methylsulfonylbenzoate is COC(=O)c1c(C)cccc1S(C)(=O)=O.
What is the InChIKey of methyl 2-methyl-6-methylsulfonylbenzoate?
The InChIKey is HFYYCQZDWHOQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-7-5-4-6-8(15(3,12)13)9(7)10(11)14-2/h4-6H,1-3H3.
What are the key properties of methyl 2-methyl-6-methylsulfonylbenzoate?
methyl 2-methyl-6-methylsulfonylbenzoate has a molecular weight of 228.27 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6-methylsulfonylbenzoate is sourced from PubChem (CID 174534028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).