methyl 2-methyl-3-methylsulfonyl-4-(2H-pyridin-1-yl)benzoate

C15H17NO4S — CID 140969746

IUPACmethyl 2-methyl-3-methylsulfonyl-4-(2H-pyridin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2C=CC=CC2)c(S(C)(=O)=O)c1C
InChIInChI=1S/C15H17NO4S/c1-11-12(15(17)20-2)7-8-13(14(11)21(3,18)19)16-9-5-4-6-10-16/h4-9H,10H2,1-3H3
InChIKeyYYMNUPXIEUFZHC-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.08
Rot. Bonds3

About methyl 2-methyl-3-methylsulfonyl-4-(2H-pyridin-1-yl)benzoate

methyl 2-methyl-3-methylsulfonyl-4-(2H-pyridin-1-yl)benzoate (PubChem CID 140969746) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is methyl 2-methyl-3-methylsulfonyl-4-(2H-pyridin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-methylsulfonyl-4-(2H-pyridin-1-yl)benzoate
PubChem CID140969746
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Namemethyl 2-methyl-3-methylsulfonyl-4-(2H-pyridin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2C=CC=CC2)c(S(C)(=O)=O)c1C
InChIInChI=1S/C15H17NO4S/c1-11-12(15(17)20-2)7-8-13(14(11)21(3,18)19)16-9-5-4-6-10-16/h4-9H,10H2,1-3H3
InChIKeyYYMNUPXIEUFZHC-UHFFFAOYSA-N
XLogP2.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 3-hydroxy-2,4-dimethylbenzoate
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dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl 3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoate
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tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 2-methyl-6-(4-methylpiperazin-1-yl)sulfonylpyridine-3-carboxylate
CID 155962435
methyl 2-bromo-3-methylsulfonyl-4-propylbenzoate
CID 18937222
methyl 2-iodo-4-methylsulfonylbenzoate
CID 66877977
methyl 5-chloro-2-methylsulfonylbenzoate
CID 66877882
methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride
CID 155973615

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-methylsulfonyl-4-(2H-pyridin-1-yl)benzoate?
The IUPAC name of methyl 2-methyl-3-methylsulfonyl-4-(2H-pyridin-1-yl)benzoate (CID 140969746) is methyl 2-methyl-3-methylsulfonyl-4-(2H-pyridin-1-yl)benzoate.
What is the SMILES notation for methyl 2-methyl-3-methylsulfonyl-4-(2H-pyridin-1-yl)benzoate?
The canonical SMILES for methyl 2-methyl-3-methylsulfonyl-4-(2H-pyridin-1-yl)benzoate is COC(=O)c1ccc(N2C=CC=CC2)c(S(C)(=O)=O)c1C.
What is the InChIKey of methyl 2-methyl-3-methylsulfonyl-4-(2H-pyridin-1-yl)benzoate?
The InChIKey is YYMNUPXIEUFZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-11-12(15(17)20-2)7-8-13(14(11)21(3,18)19)16-9-5-4-6-10-16/h4-9H,10H2,1-3H3.
What are the key properties of methyl 2-methyl-3-methylsulfonyl-4-(2H-pyridin-1-yl)benzoate?
methyl 2-methyl-3-methylsulfonyl-4-(2H-pyridin-1-yl)benzoate has a molecular weight of 307.37 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-methylsulfonyl-4-(2H-pyridin-1-yl)benzoate is sourced from PubChem (CID 140969746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).