methyl (5-bromo-2-pyridinyl)methanesulfonate

C7H8BrNO3S — CID 87273679

IUPACmethyl (5-bromo-2-pyridinyl)methanesulfonate
SMILESCOS(=O)(=O)Cc1ccc(Br)cn1
InChIInChI=1S/C7H8BrNO3S/c1-12-13(10,11)5-7-3-2-6(8)4-9-7/h2-4H,5H2,1H3
InChIKeyVDQCXAVHYZGYEW-UHFFFAOYSA-N
MW266.12 g/mol
LogP1.32
Rot. Bonds3

About methyl (5-bromo-2-pyridinyl)methanesulfonate

methyl (5-bromo-2-pyridinyl)methanesulfonate (PubChem CID 87273679) has the molecular formula C7H8BrNO3S and a molecular weight of 266.12 g/mol. Its IUPAC name is methyl (5-bromo-2-pyridinyl)methanesulfonate.

Molecular Properties

Compound Namemethyl (5-bromo-2-pyridinyl)methanesulfonate
PubChem CID87273679
Molecular FormulaC7H8BrNO3S
Molecular Weight266.12 g/mol
Exact Mass264.94
IUPAC Namemethyl (5-bromo-2-pyridinyl)methanesulfonate
SMILESCOS(=O)(=O)Cc1ccc(Br)cn1
InChIInChI=1S/C7H8BrNO3S/c1-12-13(10,11)5-7-3-2-6(8)4-9-7/h2-4H,5H2,1H3
InChIKeyVDQCXAVHYZGYEW-UHFFFAOYSA-N
XLogP1.32
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.12
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2-methoxyethylsulfonylmethyl)pyridine
CID 167744452
5-bromo-2-[(5-methylthiophen-2-yl)sulfonylmethyl]pyridine
CID 167944484
1-[(5-bromo-2-pyridinyl)methylsulfonyl]butan-2-amine
CID 104814087
4-(5-bromo-2-pyridinyl)butan-2-one
CID 104799733
1-[(5-bromo-2-pyridinyl)methylsulfonyl]piperazine
CID 174640077
methyl (5-cyclopropylpyrazin-2-yl)methanesulfonate
CID 171830297
1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one
CID 115800953
(5-bromo-2-pyridinyl)methylphosphonic acid
CID 53363175
(5-bromo-2-pyridinyl)methyl acetate
CID 66893537
1-(5-bromo-2-pyridinyl)-3-methoxy-3-methylbutan-2-one
CID 104799191
N-[(5-bromo-2-pyridinyl)methyl]-N-methyl-2-methylsulfonylethanamine
CID 115622483
5-bromo-2-[2-(fluoromethylsulfonyl)ethyl]pyridine
CID 161296269

Frequently Asked Questions

What is the IUPAC name of methyl (5-bromo-2-pyridinyl)methanesulfonate?
The IUPAC name of methyl (5-bromo-2-pyridinyl)methanesulfonate (CID 87273679) is methyl (5-bromo-2-pyridinyl)methanesulfonate.
What is the SMILES notation for methyl (5-bromo-2-pyridinyl)methanesulfonate?
The canonical SMILES for methyl (5-bromo-2-pyridinyl)methanesulfonate is COS(=O)(=O)Cc1ccc(Br)cn1.
What is the InChIKey of methyl (5-bromo-2-pyridinyl)methanesulfonate?
The InChIKey is VDQCXAVHYZGYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO3S/c1-12-13(10,11)5-7-3-2-6(8)4-9-7/h2-4H,5H2,1H3.
What are the key properties of methyl (5-bromo-2-pyridinyl)methanesulfonate?
methyl (5-bromo-2-pyridinyl)methanesulfonate has a molecular weight of 266.12 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5-bromo-2-pyridinyl)methanesulfonate is sourced from PubChem (CID 87273679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).