sodium 5-chloropyrazine-2-sulfonate

C4H2ClN2NaO3S — CID 175409711

IUPACsodium 5-chloropyrazine-2-sulfonate
SMILESO=S(=O)([O-])c1cnc(Cl)cn1.[Na+]
InChIInChI=1S/C4H3ClN2O3S.Na/c5-3-1-7-4(2-6-3)11(8,9)10;/h1-2H,(H,8,9,10);/q;+1/p-1
InChIKeyRSSIYPQLHDSPMZ-UHFFFAOYSA-M
MW216.58 g/mol
LogP-2.96
Rot. Bonds1

About sodium 5-chloropyrazine-2-sulfonate

sodium 5-chloropyrazine-2-sulfonate (PubChem CID 175409711) has the molecular formula C4H2ClN2NaO3S and a molecular weight of 216.58 g/mol. Its IUPAC name is sodium 5-chloropyrazine-2-sulfonate.

Molecular Properties

Compound Namesodium 5-chloropyrazine-2-sulfonate
PubChem CID175409711
Molecular FormulaC4H2ClN2NaO3S
Molecular Weight216.58 g/mol
Exact Mass215.94
IUPAC Namesodium 5-chloropyrazine-2-sulfonate
SMILESO=S(=O)([O-])c1cnc(Cl)cn1.[Na+]
InChIInChI=1S/C4H3ClN2O3S.Na/c5-3-1-7-4(2-6-3)11(8,9)10;/h1-2H,(H,8,9,10);/q;+1/p-1
InChIKeyRSSIYPQLHDSPMZ-UHFFFAOYSA-M
XLogP-2.96
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.58
LogP ≤ 5-2.96
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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Related Compounds

trisodium;pyrazine-2,3,5-trisulfonate
CID 142696681
potassium 6-chloropyridine-2-sulfonate
CID 23713291
5-chloropyrazine-2-carboxylate
CID 19037960
pyrazine-2,5-disulfonic acid
CID 88797746
6-chloropyridine-3-sulfonic acid
CID 2762861
6-chloropyridine-3-sulfonyl fluoride
CID 105449565
N-(5-chloropyrazin-2-yl)-N-methylethanesulfonamide
CID 58574105
sodium 4-methylpyridine-2-sulfonate
CID 23692143
sodium 2-(5-chloropyrimidin-2-yl)ethanesulfonate
CID 142353818
2-chloro-5-(1,1,2,2,2-pentafluoroethyl)pyrazine
CID 75406253
N-(5-chloropyrazin-2-yl)-2,2-dimethylpropane-1-sulfonamide
CID 107596007
2-chloro-5-(diethylsulfamoylamino)pyrazine
CID 107596039

Frequently Asked Questions

What is the IUPAC name of sodium 5-chloropyrazine-2-sulfonate?
The IUPAC name of sodium 5-chloropyrazine-2-sulfonate (CID 175409711) is sodium 5-chloropyrazine-2-sulfonate.
What is the SMILES notation for sodium 5-chloropyrazine-2-sulfonate?
The canonical SMILES for sodium 5-chloropyrazine-2-sulfonate is O=S(=O)([O-])c1cnc(Cl)cn1.[Na+].
What is the InChIKey of sodium 5-chloropyrazine-2-sulfonate?
The InChIKey is RSSIYPQLHDSPMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H3ClN2O3S.Na/c5-3-1-7-4(2-6-3)11(8,9)10;/h1-2H,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 5-chloropyrazine-2-sulfonate?
sodium 5-chloropyrazine-2-sulfonate has a molecular weight of 216.58 g/mol, XLogP of -2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-chloropyrazine-2-sulfonate is sourced from PubChem (CID 175409711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).