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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Related Compounds

1-heptyl-3-(4-methylphenyl)imidazol-1-ium
CID 139253073
3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid
CID 58249738
11-(3-phenylimidazol-1-ium-1-yl)undecanoic acid
CID 122675072
1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide
CID 87306883
bis(trifluoromethylsulfonyl)azanide;1-hexyl-3-(4-methylphenyl)imidazol-1-ium
CID 139253090
bis(trifluoromethylsulfonyl)azanide;1-(4-chlorophenyl)-3-heptylimidazol-3-ium
CID 139253094
trimethyl-[2-[4-[1-(2-sulfoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]azanium
CID 134344418
1,3-bis[2-(3-phenylimidazol-1-ium-1-yl)ethyl]imidazol-1-ium
CID 177499669
2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanesulfonate
CID 102161056
1-(4-bromophenyl)-3-ethylimidazol-3-ium
CID 58249706
1-(10-methylundecyl)-3-phenylimidazol-1-ium
CID 87807041
1-phenyl-3-[4-(3-phenylimidazol-1-ium-1-yl)but-2-ynyl]imidazol-3-ium
CID 101486119

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).