methyl 5-(cyclohexylsulfonylmethyl)-2-methylbenzoate

C16H22O4S — CID 167851587

IUPACmethyl 5-(cyclohexylsulfonylmethyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(CS(=O)(=O)C2CCCCC2)ccc1C
InChIInChI=1S/C16H22O4S/c1-12-8-9-13(10-15(12)16(17)20-2)11-21(18,19)14-6-4-3-5-7-14/h8-10,14H,3-7,11H2,1-2H3
InChIKeyQAVXQNLBYMJZSM-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.03
Rot. Bonds4

About methyl 5-(cyclohexylsulfonylmethyl)-2-methylbenzoate

methyl 5-(cyclohexylsulfonylmethyl)-2-methylbenzoate (PubChem CID 167851587) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is methyl 5-(cyclohexylsulfonylmethyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-(cyclohexylsulfonylmethyl)-2-methylbenzoate
PubChem CID167851587
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Namemethyl 5-(cyclohexylsulfonylmethyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(CS(=O)(=O)C2CCCCC2)ccc1C
InChIInChI=1S/C16H22O4S/c1-12-8-9-13(10-15(12)16(17)20-2)11-21(18,19)14-6-4-3-5-7-14/h8-10,14H,3-7,11H2,1-2H3
InChIKeyQAVXQNLBYMJZSM-UHFFFAOYSA-N
XLogP3.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate
CID 166307270
methyl 5-(cyclohexylmethylsulfamoyl)-2-methylbenzoate
CID 100566433
methyl 5-(bromomethyl)-2-methylbenzoate
CID 86212244
2-[4-(cyclohexylsulfonylmethyl)phenyl]acetic acid
CID 105345572
methyl 5-[4-(hydroxymethyl)phenyl]-2-methylbenzoate
CID 172648616
5-(cyclohexylmethylsulfamoyl)-2-methylbenzoic acid
CID 43238144
methyl 6-(cyclohexylmethyl)-2,3-dihydro-1H-indene-4-carboxylate
CID 10858635
methyl 4-cycloheptyl-2-methylbenzoate
CID 135331828
5-(cyclohexylsulfonylmethyl)-2-methylfuran-3-carboxylic acid
CID 60872107
methyl 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 55320891
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 55311991

Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyclohexylsulfonylmethyl)-2-methylbenzoate?
The IUPAC name of methyl 5-(cyclohexylsulfonylmethyl)-2-methylbenzoate (CID 167851587) is methyl 5-(cyclohexylsulfonylmethyl)-2-methylbenzoate.
What is the SMILES notation for methyl 5-(cyclohexylsulfonylmethyl)-2-methylbenzoate?
The canonical SMILES for methyl 5-(cyclohexylsulfonylmethyl)-2-methylbenzoate is COC(=O)c1cc(CS(=O)(=O)C2CCCCC2)ccc1C.
What is the InChIKey of methyl 5-(cyclohexylsulfonylmethyl)-2-methylbenzoate?
The InChIKey is QAVXQNLBYMJZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-12-8-9-13(10-15(12)16(17)20-2)11-21(18,19)14-6-4-3-5-7-14/h8-10,14H,3-7,11H2,1-2H3.
What are the key properties of methyl 5-(cyclohexylsulfonylmethyl)-2-methylbenzoate?
methyl 5-(cyclohexylsulfonylmethyl)-2-methylbenzoate has a molecular weight of 310.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyclohexylsulfonylmethyl)-2-methylbenzoate is sourced from PubChem (CID 167851587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).