3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid

C24H23N3O5S — CID 139839177

IUPAC3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid
SMILESCCC(C)(C)c1cc(C(=O)O)cc(-n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)c1O
InChIInChI=1S/C24H23N3O5S/c1-4-24(2,3)18-12-15(23(29)30)13-21(22(18)28)27-25-19-11-10-17(14-20(19)26-27)33(31,32)16-8-6-5-7-9-16/h5-14,28H,4H2,1-3H3,(H,29,30)
InChIKeyWOLXSTMMMYHABD-UHFFFAOYSA-N
MW465.53 g/mol
LogP4.34
Rot. Bonds6

About 3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid

3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid (PubChem CID 139839177) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid.

Molecular Properties

Compound Name3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid
PubChem CID139839177
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid
SMILESCCC(C)(C)c1cc(C(=O)O)cc(-n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)c1O
InChIInChI=1S/C24H23N3O5S/c1-4-24(2,3)18-12-15(23(29)30)13-21(22(18)28)27-25-19-11-10-17(14-20(19)26-27)33(31,32)16-8-6-5-7-9-16/h5-14,28H,4H2,1-3H3,(H,29,30)
InChIKeyWOLXSTMMMYHABD-UHFFFAOYSA-N
XLogP4.34
TPSA122.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzohydrazide
CID 139838888
2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetohydrazide
CID 139839180
4-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]butanoic acid
CID 139839163
3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanehydrazide
CID 139839046
4-[5-(benzenesulfonyl)benzotriazol-2-yl]benzene-1,2,3-triol
CID 139838899
4-[4-hydroxy-3-(2-methylbutan-2-yl)-5-(5-phenylsulfanylbenzotriazol-2-yl)phenyl]benzoic acid
CID 139838851
2H-benzotriazole;3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid
CID 146318726
bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium
CID 87129662
2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158345963
2H-benzotriazole;2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol
CID 87700797
3-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-methylbutan-2-one
CID 155928241
2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-cyclohexyl-4-hydroxyphenyl]acetohydrazide
CID 139838978

Frequently Asked Questions

What is the IUPAC name of 3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid?
The IUPAC name of 3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid (CID 139839177) is 3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid.
What is the SMILES notation for 3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid?
The canonical SMILES for 3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid is CCC(C)(C)c1cc(C(=O)O)cc(-n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)c1O.
What is the InChIKey of 3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid?
The InChIKey is WOLXSTMMMYHABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-4-24(2,3)18-12-15(23(29)30)13-21(22(18)28)27-25-19-11-10-17(14-20(19)26-27)33(31,32)16-8-6-5-7-9-16/h5-14,28H,4H2,1-3H3,(H,29,30).
What are the key properties of 3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid?
3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid has a molecular weight of 465.53 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid is sourced from PubChem (CID 139839177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).