methyl 5-methylsulfonyl-2-(pyridin-2-ylmethoxy)benzoate

C15H15NO5S — CID 23503179

IUPACmethyl 5-methylsulfonyl-2-(pyridin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)ccc1OCc1ccccn1
InChIInChI=1S/C15H15NO5S/c1-20-15(17)13-9-12(22(2,18)19)6-7-14(13)21-10-11-5-3-4-8-16-11/h3-9H,10H2,1-2H3
InChIKeyGZXJCWVOWHAVKE-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.85
Rot. Bonds5

About methyl 5-methylsulfonyl-2-(pyridin-2-ylmethoxy)benzoate

methyl 5-methylsulfonyl-2-(pyridin-2-ylmethoxy)benzoate (PubChem CID 23503179) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is methyl 5-methylsulfonyl-2-(pyridin-2-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-methylsulfonyl-2-(pyridin-2-ylmethoxy)benzoate
PubChem CID23503179
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Namemethyl 5-methylsulfonyl-2-(pyridin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)ccc1OCc1ccccn1
InChIInChI=1S/C15H15NO5S/c1-20-15(17)13-9-12(22(2,18)19)6-7-14(13)21-10-11-5-3-4-8-16-11/h3-9H,10H2,1-2H3
InChIKeyGZXJCWVOWHAVKE-UHFFFAOYSA-N
XLogP1.85
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-methylsulfonyl-2-propoxybenzoate
CID 23503135
1-O-methyl 2-O-(pyridin-2-ylmethyl) benzene-1,2-dicarboxylate
CID 56504965
methyl 3-fluoro-4-(pyridin-2-ylmethoxy)benzoate
CID 69001811
pyridin-2-ylmethyl 2,4,5-trimethoxybenzoate
CID 43008926
methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate
CID 152638634
5-bromo-2-(pyridin-2-ylmethoxy)benzoic acid
CID 28981361
pyridin-2-ylmethyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 25311392
methyl 2-(aminomethyl)-4-methylsulfonylbenzoate
CID 141002020
methyl 5-(4-methylpiperazin-1-yl)sulfonyl-2-phenylmethoxybenzoate
CID 67107392
methyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 58863349
methyl 5-chlorosulfonyl-2-methoxybenzoate
CID 43436733
2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid
CID 23503119

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfonyl-2-(pyridin-2-ylmethoxy)benzoate?
The IUPAC name of methyl 5-methylsulfonyl-2-(pyridin-2-ylmethoxy)benzoate (CID 23503179) is methyl 5-methylsulfonyl-2-(pyridin-2-ylmethoxy)benzoate.
What is the SMILES notation for methyl 5-methylsulfonyl-2-(pyridin-2-ylmethoxy)benzoate?
The canonical SMILES for methyl 5-methylsulfonyl-2-(pyridin-2-ylmethoxy)benzoate is COC(=O)c1cc(S(C)(=O)=O)ccc1OCc1ccccn1.
What is the InChIKey of methyl 5-methylsulfonyl-2-(pyridin-2-ylmethoxy)benzoate?
The InChIKey is GZXJCWVOWHAVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-20-15(17)13-9-12(22(2,18)19)6-7-14(13)21-10-11-5-3-4-8-16-11/h3-9H,10H2,1-2H3.
What are the key properties of methyl 5-methylsulfonyl-2-(pyridin-2-ylmethoxy)benzoate?
methyl 5-methylsulfonyl-2-(pyridin-2-ylmethoxy)benzoate has a molecular weight of 321.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfonyl-2-(pyridin-2-ylmethoxy)benzoate is sourced from PubChem (CID 23503179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).