2-(2-chloropyrimidin-5-yl)ethyl methanesulfonate

C7H9ClN2O3S — CID 118255821

IUPAC2-(2-chloropyrimidin-5-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1cnc(Cl)nc1
InChIInChI=1S/C7H9ClN2O3S/c1-14(11,12)13-3-2-6-4-9-7(8)10-5-6/h4-5H,2-3H2,1H3
InChIKeyYOVYSSHDJGRCNK-UHFFFAOYSA-N
MW236.68 g/mol
LogP0.65
Rot. Bonds4

About 2-(2-chloropyrimidin-5-yl)ethyl methanesulfonate

2-(2-chloropyrimidin-5-yl)ethyl methanesulfonate (PubChem CID 118255821) has the molecular formula C7H9ClN2O3S and a molecular weight of 236.68 g/mol. Its IUPAC name is 2-(2-chloropyrimidin-5-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(2-chloropyrimidin-5-yl)ethyl methanesulfonate
PubChem CID118255821
Molecular FormulaC7H9ClN2O3S
Molecular Weight236.68 g/mol
Exact Mass236.00
IUPAC Name2-(2-chloropyrimidin-5-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1cnc(Cl)nc1
InChIInChI=1S/C7H9ClN2O3S/c1-14(11,12)13-3-2-6-4-9-7(8)10-5-6/h4-5H,2-3H2,1H3
InChIKeyYOVYSSHDJGRCNK-UHFFFAOYSA-N
XLogP0.65
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.68
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropyrimidin-5-yl)ethyl methanesulfonate?
The IUPAC name of 2-(2-chloropyrimidin-5-yl)ethyl methanesulfonate (CID 118255821) is 2-(2-chloropyrimidin-5-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(2-chloropyrimidin-5-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(2-chloropyrimidin-5-yl)ethyl methanesulfonate is CS(=O)(=O)OCCc1cnc(Cl)nc1.
What is the InChIKey of 2-(2-chloropyrimidin-5-yl)ethyl methanesulfonate?
The InChIKey is YOVYSSHDJGRCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O3S/c1-14(11,12)13-3-2-6-4-9-7(8)10-5-6/h4-5H,2-3H2,1H3.
What are the key properties of 2-(2-chloropyrimidin-5-yl)ethyl methanesulfonate?
2-(2-chloropyrimidin-5-yl)ethyl methanesulfonate has a molecular weight of 236.68 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropyrimidin-5-yl)ethyl methanesulfonate is sourced from PubChem (CID 118255821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).