[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid

C13H11N3O4S — CID 139877706

IUPAC[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid
SMILESO=S(=O)(O)Cc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C13H11N3O4S/c17-13-6-5-9(8-21(18,19)20)7-12(13)16-14-10-3-1-2-4-11(10)15-16/h1-7,17H,8H2,(H,18,19,20)
InChIKeyCWUIBIYXJIUNKO-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.51
Rot. Bonds3

About [3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid

[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid (PubChem CID 139877706) has the molecular formula C13H11N3O4S and a molecular weight of 305.31 g/mol. Its IUPAC name is [3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid.

Molecular Properties

Compound Name[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid
PubChem CID139877706
Molecular FormulaC13H11N3O4S
Molecular Weight305.31 g/mol
Exact Mass305.05
IUPAC Name[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid
SMILESO=S(=O)(O)Cc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C13H11N3O4S/c17-13-6-5-9(8-21(18,19)20)7-12(13)16-14-10-3-1-2-4-11(10)15-16/h1-7,17H,8H2,(H,18,19,20)
InChIKeyCWUIBIYXJIUNKO-UHFFFAOYSA-N
XLogP1.51
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(benzotriazol-2-yl)-4-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol
CID 20596233
4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2H-benzotriazole
CID 174354658
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate
CID 170402792
2-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]-3,3-dimethylbutanoic acid
CID 151419308
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate
CID 20700804
4-[(4-anilinoanilino)methyl]-2-(benzotriazol-2-yl)phenol
CID 21093204
2-(benzotriazol-2-yl)-4-phosphanylphenol
CID 175937405
2-(benzotriazol-2-yl)-4-methylphenol;ethane
CID 91212938
3-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl-(2,2-dimethoxyethyl)amino]propane-1-sulfonic acid
CID 129198732
4-(aminomethyl)-2-(5,6-dichlorobenzotriazol-2-yl)phenol
CID 152701101
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-eneperoxoate
CID 89499220
2-(benzotriazol-2-yl)phenol;ethane
CID 54470609

Frequently Asked Questions

What is the IUPAC name of [3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid?
The IUPAC name of [3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid (CID 139877706) is [3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid.
What is the SMILES notation for [3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid?
The canonical SMILES for [3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid is O=S(=O)(O)Cc1ccc(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid?
The InChIKey is CWUIBIYXJIUNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S/c17-13-6-5-9(8-21(18,19)20)7-12(13)16-14-10-3-1-2-4-11(10)15-16/h1-7,17H,8H2,(H,18,19,20).
What are the key properties of [3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid?
[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid has a molecular weight of 305.31 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid is sourced from PubChem (CID 139877706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).