methyl 2-methyl-5-methylsulfonyl-3-propan-2-ylbenzoate

C13H18O4S — CID 140981692

IUPACmethyl 2-methyl-5-methylsulfonyl-3-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)cc(C(C)C)c1C
InChIInChI=1S/C13H18O4S/c1-8(2)11-6-10(18(5,15)16)7-12(9(11)3)13(14)17-4/h6-8H,1-5H3
InChIKeyPYBTZTKBLASUEL-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.31
Rot. Bonds3

About methyl 2-methyl-5-methylsulfonyl-3-propan-2-ylbenzoate

methyl 2-methyl-5-methylsulfonyl-3-propan-2-ylbenzoate (PubChem CID 140981692) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl 2-methyl-5-methylsulfonyl-3-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-methylsulfonyl-3-propan-2-ylbenzoate
PubChem CID140981692
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Namemethyl 2-methyl-5-methylsulfonyl-3-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)cc(C(C)C)c1C
InChIInChI=1S/C13H18O4S/c1-8(2)11-6-10(18(5,15)16)7-12(9(11)3)13(14)17-4/h6-8H,1-5H3
InChIKeyPYBTZTKBLASUEL-UHFFFAOYSA-N
XLogP2.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-chloro-3-iodo-5-methylsulfonylbenzoate
CID 19598087
methyl 3-iodo-2-methoxy-5-methylsulfonylbenzoate
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CID 43436740
methyl 5-methylsulfonyl-1H-indole-7-carboxylate
CID 58306560
methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate
CID 152638634
methyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate
CID 15521418
methyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate
CID 23046767
methyl 2,4-dichloro-5-methylsulfonylbenzoate
CID 10660602
methyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 58863349
methyl 5-amino-3-hydroxy-2-methylbenzoate
CID 131366361
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
methyl 2-iodo-4-methylsulfonylbenzoate
CID 66877977

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-methylsulfonyl-3-propan-2-ylbenzoate?
The IUPAC name of methyl 2-methyl-5-methylsulfonyl-3-propan-2-ylbenzoate (CID 140981692) is methyl 2-methyl-5-methylsulfonyl-3-propan-2-ylbenzoate.
What is the SMILES notation for methyl 2-methyl-5-methylsulfonyl-3-propan-2-ylbenzoate?
The canonical SMILES for methyl 2-methyl-5-methylsulfonyl-3-propan-2-ylbenzoate is COC(=O)c1cc(S(C)(=O)=O)cc(C(C)C)c1C.
What is the InChIKey of methyl 2-methyl-5-methylsulfonyl-3-propan-2-ylbenzoate?
The InChIKey is PYBTZTKBLASUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-8(2)11-6-10(18(5,15)16)7-12(9(11)3)13(14)17-4/h6-8H,1-5H3.
What are the key properties of methyl 2-methyl-5-methylsulfonyl-3-propan-2-ylbenzoate?
methyl 2-methyl-5-methylsulfonyl-3-propan-2-ylbenzoate has a molecular weight of 270.35 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-methylsulfonyl-3-propan-2-ylbenzoate is sourced from PubChem (CID 140981692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).