methyl 2-ethyl-4-methylsulfonyl-3-trimethylsilylbenzoate

C14H22O4SSi — CID 151746250

IUPACmethyl 2-ethyl-4-methylsulfonyl-3-trimethylsilylbenzoate
SMILESCCc1c(C(=O)OC)ccc(S(C)(=O)=O)c1[Si](C)(C)C
InChIInChI=1S/C14H22O4SSi/c1-7-10-11(14(15)18-2)8-9-12(19(3,16)17)13(10)20(4,5)6/h8-9H,7H2,1-6H3
InChIKeyRNOUMRXADZMAHH-UHFFFAOYSA-N
MW314.48 g/mol
LogP1.98
Rot. Bonds4

About methyl 2-ethyl-4-methylsulfonyl-3-trimethylsilylbenzoate

methyl 2-ethyl-4-methylsulfonyl-3-trimethylsilylbenzoate (PubChem CID 151746250) has the molecular formula C14H22O4SSi and a molecular weight of 314.48 g/mol. Its IUPAC name is methyl 2-ethyl-4-methylsulfonyl-3-trimethylsilylbenzoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-methylsulfonyl-3-trimethylsilylbenzoate
PubChem CID151746250
Molecular FormulaC14H22O4SSi
Molecular Weight314.48 g/mol
Exact Mass314.10
IUPAC Namemethyl 2-ethyl-4-methylsulfonyl-3-trimethylsilylbenzoate
SMILESCCc1c(C(=O)OC)ccc(S(C)(=O)=O)c1[Si](C)(C)C
InChIInChI=1S/C14H22O4SSi/c1-7-10-11(14(15)18-2)8-9-12(19(3,16)17)13(10)20(4,5)6/h8-9H,7H2,1-6H3
InChIKeyRNOUMRXADZMAHH-UHFFFAOYSA-N
XLogP1.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 5-chloro-2-methylsulfonylbenzoate
CID 66877882
ethane;methyl 2-methylsulfonyl-4-piperidin-1-ylbenzoate;propane
CID 145014951
(2,3,4,5,6-pentachlorophenyl)methyl 3-ethyl-2-methoxy-4-methylsulfonylbenzoate
CID 3818264
methyl 3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoate
CID 154526362
methyl 3-fluoro-2-methyl-4-propylsulfonylbenzoate
CID 157063867
methyl 2-iodo-4-methylsulfonylbenzoate
CID 66877977
methyl 4-hexyl-3-methylsulfonyl-2-propylbenzoate
CID 18937093
methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate
CID 18937189
methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate
CID 134613772
methyl 3-bromo-4-cyano-2-ethylbenzoate
CID 131265914
methyl 3-(2,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoate
CID 57106591
methyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate
CID 15521418

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-methylsulfonyl-3-trimethylsilylbenzoate?
The IUPAC name of methyl 2-ethyl-4-methylsulfonyl-3-trimethylsilylbenzoate (CID 151746250) is methyl 2-ethyl-4-methylsulfonyl-3-trimethylsilylbenzoate.
What is the SMILES notation for methyl 2-ethyl-4-methylsulfonyl-3-trimethylsilylbenzoate?
The canonical SMILES for methyl 2-ethyl-4-methylsulfonyl-3-trimethylsilylbenzoate is CCc1c(C(=O)OC)ccc(S(C)(=O)=O)c1[Si](C)(C)C.
What is the InChIKey of methyl 2-ethyl-4-methylsulfonyl-3-trimethylsilylbenzoate?
The InChIKey is RNOUMRXADZMAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4SSi/c1-7-10-11(14(15)18-2)8-9-12(19(3,16)17)13(10)20(4,5)6/h8-9H,7H2,1-6H3.
What are the key properties of methyl 2-ethyl-4-methylsulfonyl-3-trimethylsilylbenzoate?
methyl 2-ethyl-4-methylsulfonyl-3-trimethylsilylbenzoate has a molecular weight of 314.48 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-methylsulfonyl-3-trimethylsilylbenzoate is sourced from PubChem (CID 151746250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).