methyl 4-(benzenesulfonyl)pyridine-2-carboxylate

C13H11NO4S — CID 135040652

IUPACmethyl 4-(benzenesulfonyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)c2ccccc2)ccn1
InChIInChI=1S/C13H11NO4S/c1-18-13(15)12-9-11(7-8-14-12)19(16,17)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyAAXWNWDFESGCAF-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.70
Rot. Bonds3

About methyl 4-(benzenesulfonyl)pyridine-2-carboxylate

methyl 4-(benzenesulfonyl)pyridine-2-carboxylate (PubChem CID 135040652) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is methyl 4-(benzenesulfonyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(benzenesulfonyl)pyridine-2-carboxylate
PubChem CID135040652
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Namemethyl 4-(benzenesulfonyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)c2ccccc2)ccn1
InChIInChI=1S/C13H11NO4S/c1-18-13(15)12-9-11(7-8-14-12)19(16,17)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyAAXWNWDFESGCAF-UHFFFAOYSA-N
XLogP1.70
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzenesulfonyl)pyridine-2-carboxylate?
The IUPAC name of methyl 4-(benzenesulfonyl)pyridine-2-carboxylate (CID 135040652) is methyl 4-(benzenesulfonyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-(benzenesulfonyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-(benzenesulfonyl)pyridine-2-carboxylate is COC(=O)c1cc(S(=O)(=O)c2ccccc2)ccn1.
What is the InChIKey of methyl 4-(benzenesulfonyl)pyridine-2-carboxylate?
The InChIKey is AAXWNWDFESGCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-18-13(15)12-9-11(7-8-14-12)19(16,17)10-5-3-2-4-6-10/h2-9H,1H3.
What are the key properties of methyl 4-(benzenesulfonyl)pyridine-2-carboxylate?
methyl 4-(benzenesulfonyl)pyridine-2-carboxylate has a molecular weight of 277.30 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzenesulfonyl)pyridine-2-carboxylate is sourced from PubChem (CID 135040652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).