2-[2,6-bis(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid

C11H17NO9S3 — CID 19377941

IUPAC2-[2,6-bis(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid
SMILESO=S(=O)(O)CCc1cc(CCS(=O)(=O)O)nc(CCS(=O)(=O)O)c1
InChIInChI=1S/C11H17NO9S3/c13-22(14,15)4-1-9-7-10(2-5-23(16,17)18)12-11(8-9)3-6-24(19,20)21/h7-8H,1-6H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)
InChIKeyHJXMZLSZIIHGHJ-UHFFFAOYSA-N
MW403.46 g/mol
LogP-0.63
Rot. Bonds9

About 2-[2,6-bis(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid

2-[2,6-bis(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid (PubChem CID 19377941) has the molecular formula C11H17NO9S3 and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[2,6-bis(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2,6-bis(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid
PubChem CID19377941
Molecular FormulaC11H17NO9S3
Molecular Weight403.46 g/mol
Exact Mass403.01
IUPAC Name2-[2,6-bis(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid
SMILESO=S(=O)(O)CCc1cc(CCS(=O)(=O)O)nc(CCS(=O)(=O)O)c1
InChIInChI=1S/C11H17NO9S3/c13-22(14,15)4-1-9-7-10(2-5-23(16,17)18)12-11(8-9)3-6-24(19,20)21/h7-8H,1-6H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)
InChIKeyHJXMZLSZIIHGHJ-UHFFFAOYSA-N
XLogP-0.63
TPSA176.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[2,6-bis(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid?
The IUPAC name of 2-[2,6-bis(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid (CID 19377941) is 2-[2,6-bis(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid.
What is the SMILES notation for 2-[2,6-bis(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid?
The canonical SMILES for 2-[2,6-bis(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid is O=S(=O)(O)CCc1cc(CCS(=O)(=O)O)nc(CCS(=O)(=O)O)c1.
What is the InChIKey of 2-[2,6-bis(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid?
The InChIKey is HJXMZLSZIIHGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO9S3/c13-22(14,15)4-1-9-7-10(2-5-23(16,17)18)12-11(8-9)3-6-24(19,20)21/h7-8H,1-6H2,(H,13,14,15)(H,16,17,18)(H,19,20,21).
What are the key properties of 2-[2,6-bis(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid?
2-[2,6-bis(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid has a molecular weight of 403.46 g/mol, XLogP of -0.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid is sourced from PubChem (CID 19377941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).