ethyl 4-bromo-3-chloro-6-[(4-methylphenyl)sulfonyloxymethyl]pyridine-2-carboxylate

C16H15BrClNO5S — CID 122609446

IUPACethyl 4-bromo-3-chloro-6-[(4-methylphenyl)sulfonyloxymethyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(COS(=O)(=O)c2ccc(C)cc2)cc(Br)c1Cl
InChIInChI=1S/C16H15BrClNO5S/c1-3-23-16(20)15-14(18)13(17)8-11(19-15)9-24-25(21,22)12-6-4-10(2)5-7-12/h4-8H,3,9H2,1-2H3
InChIKeyWWRNKLRLHPEBBD-UHFFFAOYSA-N
MW448.72 g/mol
LogP3.89
Rot. Bonds6

About ethyl 4-bromo-3-chloro-6-[(4-methylphenyl)sulfonyloxymethyl]pyridine-2-carboxylate

ethyl 4-bromo-3-chloro-6-[(4-methylphenyl)sulfonyloxymethyl]pyridine-2-carboxylate (PubChem CID 122609446) has the molecular formula C16H15BrClNO5S and a molecular weight of 448.72 g/mol. Its IUPAC name is ethyl 4-bromo-3-chloro-6-[(4-methylphenyl)sulfonyloxymethyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-3-chloro-6-[(4-methylphenyl)sulfonyloxymethyl]pyridine-2-carboxylate
PubChem CID122609446
Molecular FormulaC16H15BrClNO5S
Molecular Weight448.72 g/mol
Exact Mass446.95
IUPAC Nameethyl 4-bromo-3-chloro-6-[(4-methylphenyl)sulfonyloxymethyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(COS(=O)(=O)c2ccc(C)cc2)cc(Br)c1Cl
InChIInChI=1S/C16H15BrClNO5S/c1-3-23-16(20)15-14(18)13(17)8-11(19-15)9-24-25(21,22)12-6-4-10(2)5-7-12/h4-8H,3,9H2,1-2H3
InChIKeyWWRNKLRLHPEBBD-UHFFFAOYSA-N
XLogP3.89
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.72
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane
CID 145166855
ethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate
CID 19692169
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
(6-formyl-2-pyridinyl)methyl 4-methylbenzenesulfonate
CID 90419545
ethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate
CID 46899908
ethyl 4-bromo-2,3-dichlorobenzoate
CID 163198210
ethyl 3,6-dibromopyridine-2-carboxylate
CID 46311333
ethyl 1-(3-bromophenyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 16832652
ethyl 3,4-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate
CID 122609413
ethyl 6-bromo-3-chloropyrazine-2-carboxylate
CID 130955436
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate
CID 21050828

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-chloro-6-[(4-methylphenyl)sulfonyloxymethyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 4-bromo-3-chloro-6-[(4-methylphenyl)sulfonyloxymethyl]pyridine-2-carboxylate (CID 122609446) is ethyl 4-bromo-3-chloro-6-[(4-methylphenyl)sulfonyloxymethyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-bromo-3-chloro-6-[(4-methylphenyl)sulfonyloxymethyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-bromo-3-chloro-6-[(4-methylphenyl)sulfonyloxymethyl]pyridine-2-carboxylate is CCOC(=O)c1nc(COS(=O)(=O)c2ccc(C)cc2)cc(Br)c1Cl.
What is the InChIKey of ethyl 4-bromo-3-chloro-6-[(4-methylphenyl)sulfonyloxymethyl]pyridine-2-carboxylate?
The InChIKey is WWRNKLRLHPEBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO5S/c1-3-23-16(20)15-14(18)13(17)8-11(19-15)9-24-25(21,22)12-6-4-10(2)5-7-12/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 4-bromo-3-chloro-6-[(4-methylphenyl)sulfonyloxymethyl]pyridine-2-carboxylate?
ethyl 4-bromo-3-chloro-6-[(4-methylphenyl)sulfonyloxymethyl]pyridine-2-carboxylate has a molecular weight of 448.72 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-chloro-6-[(4-methylphenyl)sulfonyloxymethyl]pyridine-2-carboxylate is sourced from PubChem (CID 122609446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).