2-[2-(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid

C9H13NO6S2 — CID 19377979

IUPAC2-[2-(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid
SMILESO=S(=O)(O)CCc1ccnc(CCS(=O)(=O)O)c1
InChIInChI=1S/C9H13NO6S2/c11-17(12,13)5-2-8-1-4-10-9(7-8)3-6-18(14,15)16/h1,4,7H,2-3,5-6H2,(H,11,12,13)(H,14,15,16)
InChIKeyZSBLJRKIGSDCSM-UHFFFAOYSA-N
MW295.34 g/mol
LogP-0.06
Rot. Bonds6

About 2-[2-(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid

2-[2-(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid (PubChem CID 19377979) has the molecular formula C9H13NO6S2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[2-(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid
PubChem CID19377979
Molecular FormulaC9H13NO6S2
Molecular Weight295.34 g/mol
Exact Mass295.02
IUPAC Name2-[2-(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid
SMILESO=S(=O)(O)CCc1ccnc(CCS(=O)(=O)O)c1
InChIInChI=1S/C9H13NO6S2/c11-17(12,13)5-2-8-1-4-10-9(7-8)3-6-18(14,15)16/h1,4,7H,2-3,5-6H2,(H,11,12,13)(H,14,15,16)
InChIKeyZSBLJRKIGSDCSM-UHFFFAOYSA-N
XLogP-0.06
TPSA121.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
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 2-[2-(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid?
The IUPAC name of 2-[2-(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid (CID 19377979) is 2-[2-(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid.
What is the SMILES notation for 2-[2-(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid?
The canonical SMILES for 2-[2-(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid is O=S(=O)(O)CCc1ccnc(CCS(=O)(=O)O)c1.
What is the InChIKey of 2-[2-(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid?
The InChIKey is ZSBLJRKIGSDCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO6S2/c11-17(12,13)5-2-8-1-4-10-9(7-8)3-6-18(14,15)16/h1,4,7H,2-3,5-6H2,(H,11,12,13)(H,14,15,16).
What are the key properties of 2-[2-(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid?
2-[2-(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid has a molecular weight of 295.34 g/mol, XLogP of -0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid is sourced from PubChem (CID 19377979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).