(2-chloropyrimidin-5-yl) ethanesulfonate

C6H7ClN2O3S — CID 175236462

IUPAC(2-chloropyrimidin-5-yl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1cnc(Cl)nc1
InChIInChI=1S/C6H7ClN2O3S/c1-2-13(10,11)12-5-3-8-6(7)9-4-5/h3-4H,2H2,1H3
InChIKeyPNEJGBHTYQQMIU-UHFFFAOYSA-N
MW222.65 g/mol
LogP0.86
Rot. Bonds3

About (2-chloropyrimidin-5-yl) ethanesulfonate

(2-chloropyrimidin-5-yl) ethanesulfonate (PubChem CID 175236462) has the molecular formula C6H7ClN2O3S and a molecular weight of 222.65 g/mol. Its IUPAC name is (2-chloropyrimidin-5-yl) ethanesulfonate.

Molecular Properties

Compound Name(2-chloropyrimidin-5-yl) ethanesulfonate
PubChem CID175236462
Molecular FormulaC6H7ClN2O3S
Molecular Weight222.65 g/mol
Exact Mass221.99
IUPAC Name(2-chloropyrimidin-5-yl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1cnc(Cl)nc1
InChIInChI=1S/C6H7ClN2O3S/c1-2-13(10,11)12-5-3-8-6(7)9-4-5/h3-4H,2H2,1H3
InChIKeyPNEJGBHTYQQMIU-UHFFFAOYSA-N
XLogP0.86
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.65
LogP ≤ 50.86
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-chloropyrimidin-5-yl) ethanesulfonate?
The IUPAC name of (2-chloropyrimidin-5-yl) ethanesulfonate (CID 175236462) is (2-chloropyrimidin-5-yl) ethanesulfonate.
What is the SMILES notation for (2-chloropyrimidin-5-yl) ethanesulfonate?
The canonical SMILES for (2-chloropyrimidin-5-yl) ethanesulfonate is CCS(=O)(=O)Oc1cnc(Cl)nc1.
What is the InChIKey of (2-chloropyrimidin-5-yl) ethanesulfonate?
The InChIKey is PNEJGBHTYQQMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O3S/c1-2-13(10,11)12-5-3-8-6(7)9-4-5/h3-4H,2H2,1H3.
What are the key properties of (2-chloropyrimidin-5-yl) ethanesulfonate?
(2-chloropyrimidin-5-yl) ethanesulfonate has a molecular weight of 222.65 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloropyrimidin-5-yl) ethanesulfonate is sourced from PubChem (CID 175236462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).