sodium 2-(5-chloropyrimidin-2-yl)ethanesulfonate

C6H6ClN2NaO3S — CID 142353818

IUPACsodium 2-(5-chloropyrimidin-2-yl)ethanesulfonate
SMILESO=S(=O)([O-])CCc1ncc(Cl)cn1.[Na+]
InChIInChI=1S/C6H7ClN2O3S.Na/c7-5-3-8-6(9-4-5)1-2-13(10,11)12;/h3-4H,1-2H2,(H,10,11,12);/q;+1/p-1
InChIKeyNAYBCTMVBMFSIL-UHFFFAOYSA-M
MW244.63 g/mol
LogP-2.78
Rot. Bonds3

About sodium 2-(5-chloropyrimidin-2-yl)ethanesulfonate

sodium 2-(5-chloropyrimidin-2-yl)ethanesulfonate (PubChem CID 142353818) has the molecular formula C6H6ClN2NaO3S and a molecular weight of 244.63 g/mol. Its IUPAC name is sodium 2-(5-chloropyrimidin-2-yl)ethanesulfonate.

Molecular Properties

Compound Namesodium 2-(5-chloropyrimidin-2-yl)ethanesulfonate
PubChem CID142353818
Molecular FormulaC6H6ClN2NaO3S
Molecular Weight244.63 g/mol
Exact Mass243.97
IUPAC Namesodium 2-(5-chloropyrimidin-2-yl)ethanesulfonate
SMILESO=S(=O)([O-])CCc1ncc(Cl)cn1.[Na+]
InChIInChI=1S/C6H7ClN2O3S.Na/c7-5-3-8-6(9-4-5)1-2-13(10,11)12;/h3-4H,1-2H2,(H,10,11,12);/q;+1/p-1
InChIKeyNAYBCTMVBMFSIL-UHFFFAOYSA-M
XLogP-2.78
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.63
LogP ≤ 5-2.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(5-chloropyrimidin-2-yl)ethanesulfonate?
The IUPAC name of sodium 2-(5-chloropyrimidin-2-yl)ethanesulfonate (CID 142353818) is sodium 2-(5-chloropyrimidin-2-yl)ethanesulfonate.
What is the SMILES notation for sodium 2-(5-chloropyrimidin-2-yl)ethanesulfonate?
The canonical SMILES for sodium 2-(5-chloropyrimidin-2-yl)ethanesulfonate is O=S(=O)([O-])CCc1ncc(Cl)cn1.[Na+].
What is the InChIKey of sodium 2-(5-chloropyrimidin-2-yl)ethanesulfonate?
The InChIKey is NAYBCTMVBMFSIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7ClN2O3S.Na/c7-5-3-8-6(9-4-5)1-2-13(10,11)12;/h3-4H,1-2H2,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2-(5-chloropyrimidin-2-yl)ethanesulfonate?
sodium 2-(5-chloropyrimidin-2-yl)ethanesulfonate has a molecular weight of 244.63 g/mol, XLogP of -2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(5-chloropyrimidin-2-yl)ethanesulfonate is sourced from PubChem (CID 142353818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).