methyl 8-chloro-5-ethylsulfonylquinoline-6-carboxylate

C13H12ClNO4S — CID 135262486

IUPACmethyl 8-chloro-5-ethylsulfonylquinoline-6-carboxylate
SMILESCCS(=O)(=O)c1c(C(=O)OC)cc(Cl)c2ncccc12
InChIInChI=1S/C13H12ClNO4S/c1-3-20(17,18)12-8-5-4-6-15-11(8)10(14)7-9(12)13(16)19-2/h4-7H,3H2,1-2H3
InChIKeyDZMSHSJZXDTLHD-UHFFFAOYSA-N
MW313.76 g/mol
LogP2.47
Rot. Bonds3

About methyl 8-chloro-5-ethylsulfonylquinoline-6-carboxylate

methyl 8-chloro-5-ethylsulfonylquinoline-6-carboxylate (PubChem CID 135262486) has the molecular formula C13H12ClNO4S and a molecular weight of 313.76 g/mol. Its IUPAC name is methyl 8-chloro-5-ethylsulfonylquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-chloro-5-ethylsulfonylquinoline-6-carboxylate
PubChem CID135262486
Molecular FormulaC13H12ClNO4S
Molecular Weight313.76 g/mol
Exact Mass313.02
IUPAC Namemethyl 8-chloro-5-ethylsulfonylquinoline-6-carboxylate
SMILESCCS(=O)(=O)c1c(C(=O)OC)cc(Cl)c2ncccc12
InChIInChI=1S/C13H12ClNO4S/c1-3-20(17,18)12-8-5-4-6-15-11(8)10(14)7-9(12)13(16)19-2/h4-7H,3H2,1-2H3
InChIKeyDZMSHSJZXDTLHD-UHFFFAOYSA-N
XLogP2.47
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 7-chloro-4-ethoxy-2H-benzotriazole-5-carboxylate
CID 10587144
methyl 2-chloro-5-methylsulfonyl-4-pyridin-2-ylbenzoate
CID 18919989
methyl 5,6,8-trichloroquinoline-4-carboxylate
CID 102941704
7-chloro-5-methylsulfonylquinoline-8-carbonyl chloride
CID 150573792
N-(6-chloro-8-methylquinolin-5-yl)-2-ethoxyacetamide
CID 60779334
methyl 2-methylpyridine-3-carboxylate
CID 7015327
methyl 8-ethylquinoline-4-carboxylate
CID 102941710
methyl 4,8-dichloroquinoline-3-carboxylate
CID 112703942
methyl 4-chloro-8-ethoxyquinoline-2-carboxylate
CID 63376560
methyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 15257198
5-chloro-8-hydroxyquinoline-7-carboxylic acid
CID 14534767
methyl 8-methylsulfanylquinoline-5-carboxylate
CID 14874964

Frequently Asked Questions

What is the IUPAC name of methyl 8-chloro-5-ethylsulfonylquinoline-6-carboxylate?
The IUPAC name of methyl 8-chloro-5-ethylsulfonylquinoline-6-carboxylate (CID 135262486) is methyl 8-chloro-5-ethylsulfonylquinoline-6-carboxylate.
What is the SMILES notation for methyl 8-chloro-5-ethylsulfonylquinoline-6-carboxylate?
The canonical SMILES for methyl 8-chloro-5-ethylsulfonylquinoline-6-carboxylate is CCS(=O)(=O)c1c(C(=O)OC)cc(Cl)c2ncccc12.
What is the InChIKey of methyl 8-chloro-5-ethylsulfonylquinoline-6-carboxylate?
The InChIKey is DZMSHSJZXDTLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4S/c1-3-20(17,18)12-8-5-4-6-15-11(8)10(14)7-9(12)13(16)19-2/h4-7H,3H2,1-2H3.
What are the key properties of methyl 8-chloro-5-ethylsulfonylquinoline-6-carboxylate?
methyl 8-chloro-5-ethylsulfonylquinoline-6-carboxylate has a molecular weight of 313.76 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-chloro-5-ethylsulfonylquinoline-6-carboxylate is sourced from PubChem (CID 135262486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).