(2-chloro-5-iodo-3-pyridinyl)methyl methanesulfonate

C7H7ClINO3S — CID 130856117

IUPAC(2-chloro-5-iodo-3-pyridinyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(I)cnc1Cl
InChIInChI=1S/C7H7ClINO3S/c1-14(11,12)13-4-5-2-6(9)3-10-7(5)8/h2-3H,4H2,1H3
InChIKeyIDMVSNKUCQJUAH-UHFFFAOYSA-N
MW347.56 g/mol
LogP1.82
Rot. Bonds3

About (2-chloro-5-iodo-3-pyridinyl)methyl methanesulfonate

(2-chloro-5-iodo-3-pyridinyl)methyl methanesulfonate (PubChem CID 130856117) has the molecular formula C7H7ClINO3S and a molecular weight of 347.56 g/mol. Its IUPAC name is (2-chloro-5-iodo-3-pyridinyl)methyl methanesulfonate.

Molecular Properties

Compound Name(2-chloro-5-iodo-3-pyridinyl)methyl methanesulfonate
PubChem CID130856117
Molecular FormulaC7H7ClINO3S
Molecular Weight347.56 g/mol
Exact Mass346.89
IUPAC Name(2-chloro-5-iodo-3-pyridinyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(I)cnc1Cl
InChIInChI=1S/C7H7ClINO3S/c1-14(11,12)13-4-5-2-6(9)3-10-7(5)8/h2-3H,4H2,1H3
InChIKeyIDMVSNKUCQJUAH-UHFFFAOYSA-N
XLogP1.82
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.56
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-5-iodo-3-pyridinyl)methyl methanesulfonate?
The IUPAC name of (2-chloro-5-iodo-3-pyridinyl)methyl methanesulfonate (CID 130856117) is (2-chloro-5-iodo-3-pyridinyl)methyl methanesulfonate.
What is the SMILES notation for (2-chloro-5-iodo-3-pyridinyl)methyl methanesulfonate?
The canonical SMILES for (2-chloro-5-iodo-3-pyridinyl)methyl methanesulfonate is CS(=O)(=O)OCc1cc(I)cnc1Cl.
What is the InChIKey of (2-chloro-5-iodo-3-pyridinyl)methyl methanesulfonate?
The InChIKey is IDMVSNKUCQJUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClINO3S/c1-14(11,12)13-4-5-2-6(9)3-10-7(5)8/h2-3H,4H2,1H3.
What are the key properties of (2-chloro-5-iodo-3-pyridinyl)methyl methanesulfonate?
(2-chloro-5-iodo-3-pyridinyl)methyl methanesulfonate has a molecular weight of 347.56 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-iodo-3-pyridinyl)methyl methanesulfonate is sourced from PubChem (CID 130856117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).