3-(benzotriazol-2-yl)-5-butan-2-yl-2-hydroxybenzenesulfonic acid

C16H17N3O4S — CID 18179210

IUPAC3-(benzotriazol-2-yl)-5-butan-2-yl-2-hydroxybenzenesulfonic acid
SMILESCCC(C)c1cc(-n2nc3ccccc3n2)c(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C16H17N3O4S/c1-3-10(2)11-8-14(16(20)15(9-11)24(21,22)23)19-17-12-6-4-5-7-13(12)18-19/h4-10,20H,3H2,1-2H3,(H,21,22,23)
InChIKeyIFGWYFKDQICZPB-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.89
Rot. Bonds4

About 3-(benzotriazol-2-yl)-5-butan-2-yl-2-hydroxybenzenesulfonic acid

3-(benzotriazol-2-yl)-5-butan-2-yl-2-hydroxybenzenesulfonic acid (PubChem CID 18179210) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-(benzotriazol-2-yl)-5-butan-2-yl-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-(benzotriazol-2-yl)-5-butan-2-yl-2-hydroxybenzenesulfonic acid
PubChem CID18179210
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name3-(benzotriazol-2-yl)-5-butan-2-yl-2-hydroxybenzenesulfonic acid
SMILESCCC(C)c1cc(-n2nc3ccccc3n2)c(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C16H17N3O4S/c1-3-10(2)11-8-14(16(20)15(9-11)24(21,22)23)19-17-12-6-4-5-7-13(12)18-19/h4-10,20H,3H2,1-2H3,(H,21,22,23)
InChIKeyIFGWYFKDQICZPB-UHFFFAOYSA-N
XLogP2.89
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-2-yl)-5-butan-2-yl-2-hydroxybenzenesulfonic acid?
The IUPAC name of 3-(benzotriazol-2-yl)-5-butan-2-yl-2-hydroxybenzenesulfonic acid (CID 18179210) is 3-(benzotriazol-2-yl)-5-butan-2-yl-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-(benzotriazol-2-yl)-5-butan-2-yl-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-(benzotriazol-2-yl)-5-butan-2-yl-2-hydroxybenzenesulfonic acid is CCC(C)c1cc(-n2nc3ccccc3n2)c(O)c(S(=O)(=O)O)c1.
What is the InChIKey of 3-(benzotriazol-2-yl)-5-butan-2-yl-2-hydroxybenzenesulfonic acid?
The InChIKey is IFGWYFKDQICZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-3-10(2)11-8-14(16(20)15(9-11)24(21,22)23)19-17-12-6-4-5-7-13(12)18-19/h4-10,20H,3H2,1-2H3,(H,21,22,23).
What are the key properties of 3-(benzotriazol-2-yl)-5-butan-2-yl-2-hydroxybenzenesulfonic acid?
3-(benzotriazol-2-yl)-5-butan-2-yl-2-hydroxybenzenesulfonic acid has a molecular weight of 347.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-2-yl)-5-butan-2-yl-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 18179210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).