2-(2H-benzotriazol-3-ium-4-yl)ethanesulfonic acid

C8H10N3O3S+ — CID 173458869

IUPAC2-(2H-benzotriazol-3-ium-4-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCc1cccc2n[nH][nH+]c12
InChIInChI=1S/C8H9N3O3S/c12-15(13,14)5-4-6-2-1-3-7-8(6)10-11-9-7/h1-3H,4-5H2,(H,9,10,11)(H,12,13,14)/p+1
InChIKeyYYDLYLRXVPIZTB-UHFFFAOYSA-O
MW228.25 g/mol
LogP-0.19
Rot. Bonds3

About 2-(2H-benzotriazol-3-ium-4-yl)ethanesulfonic acid

2-(2H-benzotriazol-3-ium-4-yl)ethanesulfonic acid (PubChem CID 173458869) has the molecular formula C8H10N3O3S+ and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-(2H-benzotriazol-3-ium-4-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2H-benzotriazol-3-ium-4-yl)ethanesulfonic acid
PubChem CID173458869
Molecular FormulaC8H10N3O3S+
Molecular Weight228.25 g/mol
Exact Mass228.04
IUPAC Name2-(2H-benzotriazol-3-ium-4-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCc1cccc2n[nH][nH+]c12
InChIInChI=1S/C8H9N3O3S/c12-15(13,14)5-4-6-2-1-3-7-8(6)10-11-9-7/h1-3H,4-5H2,(H,9,10,11)(H,12,13,14)/p+1
InChIKeyYYDLYLRXVPIZTB-UHFFFAOYSA-O
XLogP-0.19
TPSA97.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-pentyl-2H-benzotriazol-3-ium
CID 173177067
4-hexyl-2H-benzotriazol-3-ium
CID 173176516
disodium;hydride;2-(1H-pyrrol-2-yl)ethanesulfonic acid
CID 174391285
2-(1,8-naphthyridin-4-yl)ethanesulfonic acid
CID 174850608
12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid
CID 20541438
3-(6-hydroxynaphthalen-1-yl)propane-1-sulfonic acid
CID 175218357
sodium;2-(4-chloro-2-fluorophenyl)ethanesulfonic acid;hydride
CID 173143552
2-(3-methylphenyl)ethanesulfonic acid
CID 87590537
2-[2,6-bis(2-sulfoethyl)-4-pyridinyl]ethanesulfonic acid
CID 19377941
2-[naphthalen-1-ylmethyl(2-sulfoethyl)amino]ethanesulfonic acid
CID 102280055
2-(2,5-dimethylphenyl)ethanesulfonic acid;(2,5-dimethylphenyl)methanesulfonic acid
CID 91079290
[2-(3-oxopropyl)-1,3-benzoxazol-7-yl]methanesulfonic acid
CID 174735798

Frequently Asked Questions

What is the IUPAC name of 2-(2H-benzotriazol-3-ium-4-yl)ethanesulfonic acid?
The IUPAC name of 2-(2H-benzotriazol-3-ium-4-yl)ethanesulfonic acid (CID 173458869) is 2-(2H-benzotriazol-3-ium-4-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(2H-benzotriazol-3-ium-4-yl)ethanesulfonic acid?
The canonical SMILES for 2-(2H-benzotriazol-3-ium-4-yl)ethanesulfonic acid is O=S(=O)(O)CCc1cccc2n[nH][nH+]c12.
What is the InChIKey of 2-(2H-benzotriazol-3-ium-4-yl)ethanesulfonic acid?
The InChIKey is YYDLYLRXVPIZTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H9N3O3S/c12-15(13,14)5-4-6-2-1-3-7-8(6)10-11-9-7/h1-3H,4-5H2,(H,9,10,11)(H,12,13,14)/p+1.
What are the key properties of 2-(2H-benzotriazol-3-ium-4-yl)ethanesulfonic acid?
2-(2H-benzotriazol-3-ium-4-yl)ethanesulfonic acid has a molecular weight of 228.25 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-benzotriazol-3-ium-4-yl)ethanesulfonic acid is sourced from PubChem (CID 173458869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).