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

C7H7ClFNO3S — CID 162683326

IUPAC(4-chloro-2-fluoro-3-pyridinyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1c(Cl)ccnc1F
InChIInChI=1S/C7H7ClFNO3S/c1-14(11,12)13-4-5-6(8)2-3-10-7(5)9/h2-3H,4H2,1H3
InChIKeyPPTYSOBHVNRYGF-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.35
Rot. Bonds3

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

(4-chloro-2-fluoro-3-pyridinyl)methyl methanesulfonate (PubChem CID 162683326) has the molecular formula C7H7ClFNO3S and a molecular weight of 239.66 g/mol. Its IUPAC name is (4-chloro-2-fluoro-3-pyridinyl)methyl methanesulfonate.

Molecular Properties

Compound Name(4-chloro-2-fluoro-3-pyridinyl)methyl methanesulfonate
PubChem CID162683326
Molecular FormulaC7H7ClFNO3S
Molecular Weight239.66 g/mol
Exact Mass238.98
IUPAC Name(4-chloro-2-fluoro-3-pyridinyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1c(Cl)ccnc1F
InChIInChI=1S/C7H7ClFNO3S/c1-14(11,12)13-4-5-6(8)2-3-10-7(5)9/h2-3H,4H2,1H3
InChIKeyPPTYSOBHVNRYGF-UHFFFAOYSA-N
XLogP1.35
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.35
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 (4-chloro-2-fluoro-3-pyridinyl)methyl methanesulfonate?
The IUPAC name of (4-chloro-2-fluoro-3-pyridinyl)methyl methanesulfonate (CID 162683326) is (4-chloro-2-fluoro-3-pyridinyl)methyl methanesulfonate.
What is the SMILES notation for (4-chloro-2-fluoro-3-pyridinyl)methyl methanesulfonate?
The canonical SMILES for (4-chloro-2-fluoro-3-pyridinyl)methyl methanesulfonate is CS(=O)(=O)OCc1c(Cl)ccnc1F.
What is the InChIKey of (4-chloro-2-fluoro-3-pyridinyl)methyl methanesulfonate?
The InChIKey is PPTYSOBHVNRYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClFNO3S/c1-14(11,12)13-4-5-6(8)2-3-10-7(5)9/h2-3H,4H2,1H3.
What are the key properties of (4-chloro-2-fluoro-3-pyridinyl)methyl methanesulfonate?
(4-chloro-2-fluoro-3-pyridinyl)methyl methanesulfonate has a molecular weight of 239.66 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluoro-3-pyridinyl)methyl methanesulfonate is sourced from PubChem (CID 162683326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).