(2,5-dichloro-4-pyridinyl)methyl methanesulfonate

C7H7Cl2NO3S — CID 134191892

IUPAC(2,5-dichloro-4-pyridinyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(Cl)ncc1Cl
InChIInChI=1S/C7H7Cl2NO3S/c1-14(11,12)13-4-5-2-7(9)10-3-6(5)8/h2-3H,4H2,1H3
InChIKeyDQSQHMDSXDXZBI-UHFFFAOYSA-N
MW256.11 g/mol
LogP1.86
Rot. Bonds3

About (2,5-dichloro-4-pyridinyl)methyl methanesulfonate

(2,5-dichloro-4-pyridinyl)methyl methanesulfonate (PubChem CID 134191892) has the molecular formula C7H7Cl2NO3S and a molecular weight of 256.11 g/mol. Its IUPAC name is (2,5-dichloro-4-pyridinyl)methyl methanesulfonate.

Molecular Properties

Compound Name(2,5-dichloro-4-pyridinyl)methyl methanesulfonate
PubChem CID134191892
Molecular FormulaC7H7Cl2NO3S
Molecular Weight256.11 g/mol
Exact Mass254.95
IUPAC Name(2,5-dichloro-4-pyridinyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(Cl)ncc1Cl
InChIInChI=1S/C7H7Cl2NO3S/c1-14(11,12)13-4-5-2-7(9)10-3-6(5)8/h2-3H,4H2,1H3
InChIKeyDQSQHMDSXDXZBI-UHFFFAOYSA-N
XLogP1.86
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.11
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,5-dichloro-4-pyridinyl)methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-chloro-5-iodo-3-pyridinyl)methyl methanesulfonate
CID 130856117
(2-chloro-5-fluorophenyl)methyl methanesulfonate
CID 139022578
(6-chloro-2-methyl-3-pyridinyl)methyl methanesulfonate
CID 131551978
(2,5-dichloro-4-pyridinyl)methanamine;dihydrochloride
CID 155978043
(2,5-dichloro-4-pyridinyl)methanamine;hydrochloride
CID 118607245
[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate
CID 22600111
(2-chloroquinolin-3-yl)methyl methanesulfonate
CID 22388059
2-(2,5-dichloro-4-pyridinyl)acetonitrile
CID 84770229
(5,7-dichloro-1-benzofuran-3-yl)methyl methanesulfonate
CID 118564134
(4-chloro-2-fluoro-3-pyridinyl)methyl methanesulfonate
CID 162683326
(4-chloro-3-methylphenyl)methyl methanesulfonate
CID 130140926
(2,3,6-trichlorophenyl)methyl methanesulfonate
CID 139714395

Frequently Asked Questions

What is the IUPAC name of (2,5-dichloro-4-pyridinyl)methyl methanesulfonate?
The IUPAC name of (2,5-dichloro-4-pyridinyl)methyl methanesulfonate (CID 134191892) is (2,5-dichloro-4-pyridinyl)methyl methanesulfonate.
What is the SMILES notation for (2,5-dichloro-4-pyridinyl)methyl methanesulfonate?
The canonical SMILES for (2,5-dichloro-4-pyridinyl)methyl methanesulfonate is CS(=O)(=O)OCc1cc(Cl)ncc1Cl.
What is the InChIKey of (2,5-dichloro-4-pyridinyl)methyl methanesulfonate?
The InChIKey is DQSQHMDSXDXZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl2NO3S/c1-14(11,12)13-4-5-2-7(9)10-3-6(5)8/h2-3H,4H2,1H3.
What are the key properties of (2,5-dichloro-4-pyridinyl)methyl methanesulfonate?
(2,5-dichloro-4-pyridinyl)methyl methanesulfonate has a molecular weight of 256.11 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichloro-4-pyridinyl)methyl methanesulfonate is sourced from PubChem (CID 134191892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).