4-[3-(2-sulfoethyl)imidazol-3-ium-1-yl]benzenesulfonic acid

C11H13N2O6S2+ — CID 102041256

IUPAC4-[3-(2-sulfoethyl)imidazol-3-ium-1-yl]benzenesulfonic acid
SMILESO=S(=O)(O)CC[n+]1ccn(-c2ccc(S(=O)(=O)O)cc2)c1
InChIInChI=1S/C11H12N2O6S2/c14-20(15,16)8-7-12-5-6-13(9-12)10-1-3-11(4-2-10)21(17,18)19/h1-6,9H,7-8H2,(H-,14,15,16,17,18,19)/p+1
InChIKeyJQVITLUWFRLVFR-UHFFFAOYSA-O
MW333.37 g/mol
LogP-0.10
Rot. Bonds5

About 4-[3-(2-sulfoethyl)imidazol-3-ium-1-yl]benzenesulfonic acid

4-[3-(2-sulfoethyl)imidazol-3-ium-1-yl]benzenesulfonic acid (PubChem CID 102041256) has the molecular formula C11H13N2O6S2+ and a molecular weight of 333.37 g/mol. Its IUPAC name is 4-[3-(2-sulfoethyl)imidazol-3-ium-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[3-(2-sulfoethyl)imidazol-3-ium-1-yl]benzenesulfonic acid
PubChem CID102041256
Molecular FormulaC11H13N2O6S2+
Molecular Weight333.37 g/mol
Exact Mass333.02
IUPAC Name4-[3-(2-sulfoethyl)imidazol-3-ium-1-yl]benzenesulfonic acid
SMILESO=S(=O)(O)CC[n+]1ccn(-c2ccc(S(=O)(=O)O)cc2)c1
InChIInChI=1S/C11H12N2O6S2/c14-20(15,16)8-7-12-5-6-13(9-12)10-1-3-11(4-2-10)21(17,18)19/h1-6,9H,7-8H2,(H-,14,15,16,17,18,19)/p+1
InChIKeyJQVITLUWFRLVFR-UHFFFAOYSA-O
XLogP-0.10
TPSA117.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-sulfoethyl)imidazol-3-ium-1-yl]benzenesulfonic acid?
The IUPAC name of 4-[3-(2-sulfoethyl)imidazol-3-ium-1-yl]benzenesulfonic acid (CID 102041256) is 4-[3-(2-sulfoethyl)imidazol-3-ium-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[3-(2-sulfoethyl)imidazol-3-ium-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-[3-(2-sulfoethyl)imidazol-3-ium-1-yl]benzenesulfonic acid is O=S(=O)(O)CC[n+]1ccn(-c2ccc(S(=O)(=O)O)cc2)c1.
What is the InChIKey of 4-[3-(2-sulfoethyl)imidazol-3-ium-1-yl]benzenesulfonic acid?
The InChIKey is JQVITLUWFRLVFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12N2O6S2/c14-20(15,16)8-7-12-5-6-13(9-12)10-1-3-11(4-2-10)21(17,18)19/h1-6,9H,7-8H2,(H-,14,15,16,17,18,19)/p+1.
What are the key properties of 4-[3-(2-sulfoethyl)imidazol-3-ium-1-yl]benzenesulfonic acid?
4-[3-(2-sulfoethyl)imidazol-3-ium-1-yl]benzenesulfonic acid has a molecular weight of 333.37 g/mol, XLogP of -0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-sulfoethyl)imidazol-3-ium-1-yl]benzenesulfonic acid is sourced from PubChem (CID 102041256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).