3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonate

C16H16N3O4S- — CID 21032511

IUPAC3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonate
SMILESCCC(C)c1cc(S(=O)(=O)[O-])cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C16H17N3O4S/c1-3-10(2)12-8-11(24(21,22)23)9-15(16(12)20)19-17-13-6-4-5-7-14(13)18-19/h4-10,20H,3H2,1-2H3,(H,21,22,23)/p-1
InChIKeyRUFMFWSJTRYOPL-UHFFFAOYSA-M
MW346.39 g/mol
LogP2.54
Rot. Bonds4

About 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonate

3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonate (PubChem CID 21032511) has the molecular formula C16H16N3O4S- and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonate.

Molecular Properties

Compound Name3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonate
PubChem CID21032511
Molecular FormulaC16H16N3O4S-
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC Name3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonate
SMILESCCC(C)c1cc(S(=O)(=O)[O-])cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C16H17N3O4S/c1-3-10(2)12-8-11(24(21,22)23)9-15(16(12)20)19-17-13-6-4-5-7-14(13)18-19/h4-10,20H,3H2,1-2H3,(H,21,22,23)/p-1
InChIKeyRUFMFWSJTRYOPL-UHFFFAOYSA-M
XLogP2.54
TPSA108.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Sodium Benzotriazolyl Butylphenol Sulfonate
CID 23690892
3-(Benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid
CID 9863086
[2-(Benzotriazol-2-yl)-6-prop-2-enyl-4-(2,4,4-trimethylpentan-2-yl)phenyl] benzenesulfonate
CID 17837177
2-(2H-1,2,3-benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl benzenesulfonate
CID 20528001
Unii-57kzn005XK
CID 21615086
Sodium 2-(benzotriazol-2-yl)-6-butan-2-yl-4-sulfophenolate
CID 102057290
Sodium 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid
CID 57494948
Benzenesulfonic acid;2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 170854294
[2-(Benzotriazol-2-yl)-6-butan-2-yl-4-tert-butylphenyl] 3-aminobenzenesulfonate
CID 329032
2-(2H-benzotriazol-2-yl)-6-(2,4,4-trimethylpentan-2-yl)phenol
CID 1859323
5-phenylsulfonyl-2-(2-hydroxy-3,5-di-tert-butylphenyl)-2H-benzotriazole
CID 11202088
2-(Benzotriazole-2-yl)-4-methyl-6-(1-octen-3-yl)-phenol
CID 11404912

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonate?
The IUPAC name of 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonate (CID 21032511) is 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonate.
What is the SMILES notation for 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonate?
The canonical SMILES for 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonate is CCC(C)c1cc(S(=O)(=O)[O-])cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonate?
The InChIKey is RUFMFWSJTRYOPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17N3O4S/c1-3-10(2)12-8-11(24(21,22)23)9-15(16(12)20)19-17-13-6-4-5-7-14(13)18-19/h4-10,20H,3H2,1-2H3,(H,21,22,23)/p-1.
What are the key properties of 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonate?
3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonate has a molecular weight of 346.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonate is sourced from PubChem (CID 21032511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).