(2-chloro-4-methyl-3-pyridinyl)methyl methanesulfonate

C8H10ClNO3S — CID 130153565

IUPAC(2-chloro-4-methyl-3-pyridinyl)methyl methanesulfonate
SMILESCc1ccnc(Cl)c1COS(C)(=O)=O
InChIInChI=1S/C8H10ClNO3S/c1-6-3-4-10-8(9)7(6)5-13-14(2,11)12/h3-4H,5H2,1-2H3
InChIKeyHZAZXWQIIPPGDF-UHFFFAOYSA-N
MW235.69 g/mol
LogP1.52
Rot. Bonds3

About (2-chloro-4-methyl-3-pyridinyl)methyl methanesulfonate

(2-chloro-4-methyl-3-pyridinyl)methyl methanesulfonate (PubChem CID 130153565) has the molecular formula C8H10ClNO3S and a molecular weight of 235.69 g/mol. Its IUPAC name is (2-chloro-4-methyl-3-pyridinyl)methyl methanesulfonate.

Molecular Properties

Compound Name(2-chloro-4-methyl-3-pyridinyl)methyl methanesulfonate
PubChem CID130153565
Molecular FormulaC8H10ClNO3S
Molecular Weight235.69 g/mol
Exact Mass235.01
IUPAC Name(2-chloro-4-methyl-3-pyridinyl)methyl methanesulfonate
SMILESCc1ccnc(Cl)c1COS(C)(=O)=O
InChIInChI=1S/C8H10ClNO3S/c1-6-3-4-10-8(9)7(6)5-13-14(2,11)12/h3-4H,5H2,1-2H3
InChIKeyHZAZXWQIIPPGDF-UHFFFAOYSA-N
XLogP1.52
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.69
LogP ≤ 51.52
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'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methyl-3-pyridinyl)methyl methanesulfonate?
The IUPAC name of (2-chloro-4-methyl-3-pyridinyl)methyl methanesulfonate (CID 130153565) is (2-chloro-4-methyl-3-pyridinyl)methyl methanesulfonate.
What is the SMILES notation for (2-chloro-4-methyl-3-pyridinyl)methyl methanesulfonate?
The canonical SMILES for (2-chloro-4-methyl-3-pyridinyl)methyl methanesulfonate is Cc1ccnc(Cl)c1COS(C)(=O)=O.
What is the InChIKey of (2-chloro-4-methyl-3-pyridinyl)methyl methanesulfonate?
The InChIKey is HZAZXWQIIPPGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO3S/c1-6-3-4-10-8(9)7(6)5-13-14(2,11)12/h3-4H,5H2,1-2H3.
What are the key properties of (2-chloro-4-methyl-3-pyridinyl)methyl methanesulfonate?
(2-chloro-4-methyl-3-pyridinyl)methyl methanesulfonate has a molecular weight of 235.69 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methyl-3-pyridinyl)methyl methanesulfonate is sourced from PubChem (CID 130153565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).