methyl 2-chloro-5-methylsulfonyl-4-pyridin-3-ylbenzoate

C14H12ClNO4S — CID 18920056

IUPACmethyl 2-chloro-5-methylsulfonyl-4-pyridin-3-ylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(-c2cccnc2)cc1Cl
InChIInChI=1S/C14H12ClNO4S/c1-20-14(17)11-7-13(21(2,18)19)10(6-12(11)15)9-4-3-5-16-8-9/h3-8H,1-2H3
InChIKeyGYUOLRPFXBTCSO-UHFFFAOYSA-N
MW325.77 g/mol
LogP2.59
Rot. Bonds3

About methyl 2-chloro-5-methylsulfonyl-4-pyridin-3-ylbenzoate

methyl 2-chloro-5-methylsulfonyl-4-pyridin-3-ylbenzoate (PubChem CID 18920056) 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-3-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-methylsulfonyl-4-pyridin-3-ylbenzoate
PubChem CID18920056
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Namemethyl 2-chloro-5-methylsulfonyl-4-pyridin-3-ylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(-c2cccnc2)cc1Cl
InChIInChI=1S/C14H12ClNO4S/c1-20-14(17)11-7-13(21(2,18)19)10(6-12(11)15)9-4-3-5-16-8-9/h3-8H,1-2H3
InChIKeyGYUOLRPFXBTCSO-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-2-ylbenzoate
CID 18919989
methyl 3-pyridin-3-ylpyridine-4-carboxylate
CID 46317485
methyl 2,4-dichloro-5-methylsulfonylbenzoate
CID 10660602
methyl 4,5-difluoro-2-pyridin-3-ylbenzoate
CID 46317415
ethane;methyl 4-methyl-2-pyridin-3-ylbenzoate
CID 142338592
methyl 2-chloro-4-(dimethylamino)-5-methylsulfonylbenzoate
CID 66909179
methyl 3-chloropyridine-4-carboxylate
CID 15324397
methyl 5-chloro-2-methylsulfonylbenzoate
CID 66877882
methyl 2-fluoro-4-pyridin-3-ylbenzoate
CID 46317431
methyl 3-fluoro-2-pyridin-3-ylpyridine-4-carboxylate
CID 46317589
N-(diaminomethylidene)-2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzamide
CID 18919971
methyl 1-(2-methoxyethyl)-2-methyl-5-pyridin-3-ylpyrrole-3-carboxylate
CID 91672211

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-methylsulfonyl-4-pyridin-3-ylbenzoate?
The IUPAC name of methyl 2-chloro-5-methylsulfonyl-4-pyridin-3-ylbenzoate (CID 18920056) is methyl 2-chloro-5-methylsulfonyl-4-pyridin-3-ylbenzoate.
What is the SMILES notation for methyl 2-chloro-5-methylsulfonyl-4-pyridin-3-ylbenzoate?
The canonical SMILES for methyl 2-chloro-5-methylsulfonyl-4-pyridin-3-ylbenzoate is COC(=O)c1cc(S(C)(=O)=O)c(-c2cccnc2)cc1Cl.
What is the InChIKey of methyl 2-chloro-5-methylsulfonyl-4-pyridin-3-ylbenzoate?
The InChIKey is GYUOLRPFXBTCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c1-20-14(17)11-7-13(21(2,18)19)10(6-12(11)15)9-4-3-5-16-8-9/h3-8H,1-2H3.
What are the key properties of methyl 2-chloro-5-methylsulfonyl-4-pyridin-3-ylbenzoate?
methyl 2-chloro-5-methylsulfonyl-4-pyridin-3-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-3-ylbenzoate is sourced from PubChem (CID 18920056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).