(4-bromo-2-pyridinyl)methyl methanesulfonate

C7H8BrNO3S — CID 130121695

IUPAC(4-bromo-2-pyridinyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(Br)ccn1
InChIInChI=1S/C7H8BrNO3S/c1-13(10,11)12-5-7-4-6(8)2-3-9-7/h2-4H,5H2,1H3
InChIKeyIQAGNGVOJODIIJ-UHFFFAOYSA-N
MW266.12 g/mol
LogP1.32
Rot. Bonds3

About (4-bromo-2-pyridinyl)methyl methanesulfonate

(4-bromo-2-pyridinyl)methyl methanesulfonate (PubChem CID 130121695) has the molecular formula C7H8BrNO3S and a molecular weight of 266.12 g/mol. Its IUPAC name is (4-bromo-2-pyridinyl)methyl methanesulfonate.

Molecular Properties

Compound Name(4-bromo-2-pyridinyl)methyl methanesulfonate
PubChem CID130121695
Molecular FormulaC7H8BrNO3S
Molecular Weight266.12 g/mol
Exact Mass264.94
IUPAC Name(4-bromo-2-pyridinyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(Br)ccn1
InChIInChI=1S/C7H8BrNO3S/c1-13(10,11)12-5-7-4-6(8)2-3-9-7/h2-4H,5H2,1H3
InChIKeyIQAGNGVOJODIIJ-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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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-pyridinyl)methyl methanesulfonate?
The IUPAC name of (4-bromo-2-pyridinyl)methyl methanesulfonate (CID 130121695) is (4-bromo-2-pyridinyl)methyl methanesulfonate.
What is the SMILES notation for (4-bromo-2-pyridinyl)methyl methanesulfonate?
The canonical SMILES for (4-bromo-2-pyridinyl)methyl methanesulfonate is CS(=O)(=O)OCc1cc(Br)ccn1.
What is the InChIKey of (4-bromo-2-pyridinyl)methyl methanesulfonate?
The InChIKey is IQAGNGVOJODIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO3S/c1-13(10,11)12-5-7-4-6(8)2-3-9-7/h2-4H,5H2,1H3.
What are the key properties of (4-bromo-2-pyridinyl)methyl methanesulfonate?
(4-bromo-2-pyridinyl)methyl 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 (4-bromo-2-pyridinyl)methyl methanesulfonate is sourced from PubChem (CID 130121695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).