2-(5-bromo-3-pyridinyl)ethyl methanesulfonate

C8H10BrNO3S — CID 121413965

IUPAC2-(5-bromo-3-pyridinyl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1cncc(Br)c1
InChIInChI=1S/C8H10BrNO3S/c1-14(11,12)13-3-2-7-4-8(9)6-10-5-7/h4-6H,2-3H2,1H3
InChIKeyKOKMAYSDXMJJAQ-UHFFFAOYSA-N
MW280.14 g/mol
LogP1.36
Rot. Bonds4

About 2-(5-bromo-3-pyridinyl)ethyl methanesulfonate

2-(5-bromo-3-pyridinyl)ethyl methanesulfonate (PubChem CID 121413965) has the molecular formula C8H10BrNO3S and a molecular weight of 280.14 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(5-bromo-3-pyridinyl)ethyl methanesulfonate
PubChem CID121413965
Molecular FormulaC8H10BrNO3S
Molecular Weight280.14 g/mol
Exact Mass278.96
IUPAC Name2-(5-bromo-3-pyridinyl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1cncc(Br)c1
InChIInChI=1S/C8H10BrNO3S/c1-14(11,12)13-3-2-7-4-8(9)6-10-5-7/h4-6H,2-3H2,1H3
InChIKeyKOKMAYSDXMJJAQ-UHFFFAOYSA-N
XLogP1.36
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.14
LogP ≤ 51.36
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

N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide
CID 59534656
2-(2-chloropyrimidin-5-yl)ethyl methanesulfonate
CID 118255821
2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl methanesulfonate
CID 86660117
1-(5-bromo-3-pyridinyl)-3-methylsulfonylbutan-2-ol
CID 115833451
N-[(5-bromo-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine
CID 104796774
2-[(5-bromo-3-pyridinyl)methylsulfonyl]ethanamine
CID 104814000
N-[(5-bromo-3-pyridinyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 104796856
1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one
CID 104798951
2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
CID 104797411
2-(4-fluorophenyl)ethyl methanesulfonate
CID 15036433
4-(5-bromo-3-pyridinyl)butanoic acid
CID 104813709
3-bromo-5-(3-chloropentyl)pyridine
CID 104810096

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)ethyl methanesulfonate?
The IUPAC name of 2-(5-bromo-3-pyridinyl)ethyl methanesulfonate (CID 121413965) is 2-(5-bromo-3-pyridinyl)ethyl methanesulfonate.
What is the SMILES notation for 2-(5-bromo-3-pyridinyl)ethyl methanesulfonate?
The canonical SMILES for 2-(5-bromo-3-pyridinyl)ethyl methanesulfonate is CS(=O)(=O)OCCc1cncc(Br)c1.
What is the InChIKey of 2-(5-bromo-3-pyridinyl)ethyl methanesulfonate?
The InChIKey is KOKMAYSDXMJJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO3S/c1-14(11,12)13-3-2-7-4-8(9)6-10-5-7/h4-6H,2-3H2,1H3.
What are the key properties of 2-(5-bromo-3-pyridinyl)ethyl methanesulfonate?
2-(5-bromo-3-pyridinyl)ethyl methanesulfonate has a molecular weight of 280.14 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-pyridinyl)ethyl methanesulfonate is sourced from PubChem (CID 121413965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).