methylsulfonyl 6-bromopyridine-2-carboxylate

C7H6BrNO4S — CID 166518584

IUPACmethylsulfonyl 6-bromopyridine-2-carboxylate
SMILESCS(=O)(=O)OC(=O)c1cccc(Br)n1
InChIInChI=1S/C7H6BrNO4S/c1-14(11,12)13-7(10)5-3-2-4-6(8)9-5/h2-4H,1H3
InChIKeyDUTWQVYWOSGQGS-UHFFFAOYSA-N
MW280.10 g/mol
LogP0.96
Rot. Bonds2

About methylsulfonyl 6-bromopyridine-2-carboxylate

methylsulfonyl 6-bromopyridine-2-carboxylate (PubChem CID 166518584) has the molecular formula C7H6BrNO4S and a molecular weight of 280.10 g/mol. Its IUPAC name is methylsulfonyl 6-bromopyridine-2-carboxylate.

Molecular Properties

Compound Namemethylsulfonyl 6-bromopyridine-2-carboxylate
PubChem CID166518584
Molecular FormulaC7H6BrNO4S
Molecular Weight280.10 g/mol
Exact Mass278.92
IUPAC Namemethylsulfonyl 6-bromopyridine-2-carboxylate
SMILESCS(=O)(=O)OC(=O)c1cccc(Br)n1
InChIInChI=1S/C7H6BrNO4S/c1-14(11,12)13-7(10)5-3-2-4-6(8)9-5/h2-4H,1H3
InChIKeyDUTWQVYWOSGQGS-UHFFFAOYSA-N
XLogP0.96
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.10
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-bromopyridine-2-carboxylate
CID 2758810
6-bromo-N-propan-2-ylpyridine-2-carboxamide
CID 18668624
(6-bromo-2-pyridinyl)methanol;ethyl 6-bromopyridine-2-carboxylate
CID 162039254
ethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate
CID 10892158
tert-butyl 3-(6-bromo-2-pyridinyl)-3-oxopropanoate
CID 162531785
(2-ethylcyclohexyl) 6-bromopyridine-2-carboxylate
CID 103889501
oxolan-3-yl 6-bromopyridine-2-carboxylate
CID 103890143
2-bromo-6-[(Z)-but-2-en-2-yl]pyridine
CID 59525967
[3-(trifluoromethyl)phenyl] 6-bromopyridine-2-carboxylate
CID 91350693
6-bromo-N-prop-2-ynoxypyridine-2-carboxamide
CID 130744453
(6-bromo-2-pyridinyl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 166910014
1-(6-bromo-2-pyridinyl)-2-fluorobutan-1-one
CID 118664563

Frequently Asked Questions

What is the IUPAC name of methylsulfonyl 6-bromopyridine-2-carboxylate?
The IUPAC name of methylsulfonyl 6-bromopyridine-2-carboxylate (CID 166518584) is methylsulfonyl 6-bromopyridine-2-carboxylate.
What is the SMILES notation for methylsulfonyl 6-bromopyridine-2-carboxylate?
The canonical SMILES for methylsulfonyl 6-bromopyridine-2-carboxylate is CS(=O)(=O)OC(=O)c1cccc(Br)n1.
What is the InChIKey of methylsulfonyl 6-bromopyridine-2-carboxylate?
The InChIKey is DUTWQVYWOSGQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO4S/c1-14(11,12)13-7(10)5-3-2-4-6(8)9-5/h2-4H,1H3.
What are the key properties of methylsulfonyl 6-bromopyridine-2-carboxylate?
methylsulfonyl 6-bromopyridine-2-carboxylate has a molecular weight of 280.10 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl 6-bromopyridine-2-carboxylate is sourced from PubChem (CID 166518584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).