methyl 2-chloro-5-methylsulfonyl-4-pyridin-2-ylbenzoate

C14H12ClNO4S — CID 18919989

IUPACmethyl 2-chloro-5-methylsulfonyl-4-pyridin-2-ylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(-c2ccccn2)cc1Cl
InChIInChI=1S/C14H12ClNO4S/c1-20-14(17)9-8-13(21(2,18)19)10(7-11(9)15)12-5-3-4-6-16-12/h3-8H,1-2H3
InChIKeyBPOCKCWTAHUVOY-UHFFFAOYSA-N
MW325.77 g/mol
LogP2.59
Rot. Bonds3

About methyl 2-chloro-5-methylsulfonyl-4-pyridin-2-ylbenzoate

methyl 2-chloro-5-methylsulfonyl-4-pyridin-2-ylbenzoate (PubChem CID 18919989) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is methyl 2-chloro-5-methylsulfonyl-4-pyridin-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-methylsulfonyl-4-pyridin-2-ylbenzoate
PubChem CID18919989
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Namemethyl 2-chloro-5-methylsulfonyl-4-pyridin-2-ylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(-c2ccccn2)cc1Cl
InChIInChI=1S/C14H12ClNO4S/c1-20-14(17)9-8-13(21(2,18)19)10(7-11(9)15)12-5-3-4-6-16-12/h3-8H,1-2H3
InChIKeyBPOCKCWTAHUVOY-UHFFFAOYSA-N
XLogP2.59
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-chloro-5-methylsulfonyl-4-pyridin-3-ylbenzoate
CID 18920056
methyl 2,4-dichloro-5-methylsulfonylbenzoate
CID 10660602
methyl 2-chloro-4-(dimethylamino)-5-methylsulfonylbenzoate
CID 66909179
methyl 3,6-dipyridin-2-ylpyridazine-4-carboxylate
CID 6417972
methyl 5-chloro-2-methylsulfonylbenzoate
CID 66877882
methyl 4-hydroxy-3,5-dipyridin-2-ylbenzoate
CID 135496844
methyl 5-bromo-4-pyridin-2-ylthiophene-2-carboxylate
CID 169144350
methyl 8-chloro-5-ethylsulfonylquinoline-6-carboxylate
CID 135262486
methyl 3-methyl-4-pyridin-2-ylbenzoate
CID 24829012
methyl 4-butyl-2-chloro-5-methylsulfonylbenzoate
CID 18937016
methyl 2,4-dichloro-5-fluorosulfonylbenzoate
CID 122236166
methyl 4-methoxy-3-pyridin-2-ylbenzoate
CID 70840507

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-methylsulfonyl-4-pyridin-2-ylbenzoate?
The IUPAC name of methyl 2-chloro-5-methylsulfonyl-4-pyridin-2-ylbenzoate (CID 18919989) is methyl 2-chloro-5-methylsulfonyl-4-pyridin-2-ylbenzoate.
What is the SMILES notation for methyl 2-chloro-5-methylsulfonyl-4-pyridin-2-ylbenzoate?
The canonical SMILES for methyl 2-chloro-5-methylsulfonyl-4-pyridin-2-ylbenzoate is COC(=O)c1cc(S(C)(=O)=O)c(-c2ccccn2)cc1Cl.
What is the InChIKey of methyl 2-chloro-5-methylsulfonyl-4-pyridin-2-ylbenzoate?
The InChIKey is BPOCKCWTAHUVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c1-20-14(17)9-8-13(21(2,18)19)10(7-11(9)15)12-5-3-4-6-16-12/h3-8H,1-2H3.
What are the key properties of methyl 2-chloro-5-methylsulfonyl-4-pyridin-2-ylbenzoate?
methyl 2-chloro-5-methylsulfonyl-4-pyridin-2-ylbenzoate has a molecular weight of 325.77 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-methylsulfonyl-4-pyridin-2-ylbenzoate is sourced from PubChem (CID 18919989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).