1-[4-(1-sulfoethyl)pyrazin-1-yl]ethanesulfonic acid

C8H14N2O6S2 — CID 87425206

IUPAC1-[4-(1-sulfoethyl)pyrazin-1-yl]ethanesulfonic acid
SMILESCC(N1C=CN(C(C)S(=O)(=O)O)C=C1)S(=O)(=O)O
InChIInChI=1S/C8H14N2O6S2/c1-7(17(11,12)13)9-3-5-10(6-4-9)8(2)18(14,15)16/h3-8H,1-2H3,(H,11,12,13)(H,14,15,16)
InChIKeyOVOVLHMJLHMPHB-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.01
Rot. Bonds4

About 1-[4-(1-sulfoethyl)pyrazin-1-yl]ethanesulfonic acid

1-[4-(1-sulfoethyl)pyrazin-1-yl]ethanesulfonic acid (PubChem CID 87425206) has the molecular formula C8H14N2O6S2 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-[4-(1-sulfoethyl)pyrazin-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name1-[4-(1-sulfoethyl)pyrazin-1-yl]ethanesulfonic acid
PubChem CID87425206
Molecular FormulaC8H14N2O6S2
Molecular Weight298.34 g/mol
Exact Mass298.03
IUPAC Name1-[4-(1-sulfoethyl)pyrazin-1-yl]ethanesulfonic acid
SMILESCC(N1C=CN(C(C)S(=O)(=O)O)C=C1)S(=O)(=O)O
InChIInChI=1S/C8H14N2O6S2/c1-7(17(11,12)13)9-3-5-10(6-4-9)8(2)18(14,15)16/h3-8H,1-2H3,(H,11,12,13)(H,14,15,16)
InChIKeyOVOVLHMJLHMPHB-UHFFFAOYSA-N
XLogP0.01
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[4-(1-sulfoethyl)pyrazin-1-yl]ethanesulfonic acid?
The IUPAC name of 1-[4-(1-sulfoethyl)pyrazin-1-yl]ethanesulfonic acid (CID 87425206) is 1-[4-(1-sulfoethyl)pyrazin-1-yl]ethanesulfonic acid.
What is the SMILES notation for 1-[4-(1-sulfoethyl)pyrazin-1-yl]ethanesulfonic acid?
The canonical SMILES for 1-[4-(1-sulfoethyl)pyrazin-1-yl]ethanesulfonic acid is CC(N1C=CN(C(C)S(=O)(=O)O)C=C1)S(=O)(=O)O.
What is the InChIKey of 1-[4-(1-sulfoethyl)pyrazin-1-yl]ethanesulfonic acid?
The InChIKey is OVOVLHMJLHMPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O6S2/c1-7(17(11,12)13)9-3-5-10(6-4-9)8(2)18(14,15)16/h3-8H,1-2H3,(H,11,12,13)(H,14,15,16).
What are the key properties of 1-[4-(1-sulfoethyl)pyrazin-1-yl]ethanesulfonic acid?
1-[4-(1-sulfoethyl)pyrazin-1-yl]ethanesulfonic acid has a molecular weight of 298.34 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-sulfoethyl)pyrazin-1-yl]ethanesulfonic acid is sourced from PubChem (CID 87425206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).