(5-methylpyrimidin-2-yl) ethanesulfonate

C7H10N2O3S — CID 59306274

IUPAC(5-methylpyrimidin-2-yl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1ncc(C)cn1
InChIInChI=1S/C7H10N2O3S/c1-3-13(10,11)12-7-8-4-6(2)5-9-7/h4-5H,3H2,1-2H3
InChIKeyMUPLUIPUGZKLMU-UHFFFAOYSA-N
MW202.24 g/mol
LogP0.51
Rot. Bonds3

About (5-methylpyrimidin-2-yl) ethanesulfonate

(5-methylpyrimidin-2-yl) ethanesulfonate (PubChem CID 59306274) has the molecular formula C7H10N2O3S and a molecular weight of 202.24 g/mol. Its IUPAC name is (5-methylpyrimidin-2-yl) ethanesulfonate.

Molecular Properties

Compound Name(5-methylpyrimidin-2-yl) ethanesulfonate
PubChem CID59306274
Molecular FormulaC7H10N2O3S
Molecular Weight202.24 g/mol
Exact Mass202.04
IUPAC Name(5-methylpyrimidin-2-yl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1ncc(C)cn1
InChIInChI=1S/C7H10N2O3S/c1-3-13(10,11)12-7-8-4-6(2)5-9-7/h4-5H,3H2,1-2H3
InChIKeyMUPLUIPUGZKLMU-UHFFFAOYSA-N
XLogP0.51
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 50.51
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 (5-methylpyrimidin-2-yl) ethanesulfonate?
The IUPAC name of (5-methylpyrimidin-2-yl) ethanesulfonate (CID 59306274) is (5-methylpyrimidin-2-yl) ethanesulfonate.
What is the SMILES notation for (5-methylpyrimidin-2-yl) ethanesulfonate?
The canonical SMILES for (5-methylpyrimidin-2-yl) ethanesulfonate is CCS(=O)(=O)Oc1ncc(C)cn1.
What is the InChIKey of (5-methylpyrimidin-2-yl) ethanesulfonate?
The InChIKey is MUPLUIPUGZKLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S/c1-3-13(10,11)12-7-8-4-6(2)5-9-7/h4-5H,3H2,1-2H3.
What are the key properties of (5-methylpyrimidin-2-yl) ethanesulfonate?
(5-methylpyrimidin-2-yl) ethanesulfonate has a molecular weight of 202.24 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylpyrimidin-2-yl) ethanesulfonate is sourced from PubChem (CID 59306274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).