3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid

C25H25N3O5S — CID 70139010

IUPAC3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid
SMILESCC(C)(C)C1=C(O)C(n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)=CC(C=CC(=O)O)C1
InChIInChI=1S/C25H25N3O5S/c1-25(2,3)19-13-16(9-12-23(29)30)14-22(24(19)31)28-26-20-11-10-18(15-21(20)27-28)34(32,33)17-7-5-4-6-8-17/h4-12,14-16,31H,13H2,1-3H3,(H,29,30)
InChIKeyBADYIXUPZQYGPZ-UHFFFAOYSA-N
MW479.56 g/mol
LogP4.62
Rot. Bonds5

About 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid

3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid (PubChem CID 70139010) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid
PubChem CID70139010
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Name3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid
SMILESCC(C)(C)C1=C(O)C(n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)=CC(C=CC(=O)O)C1
InChIInChI=1S/C25H25N3O5S/c1-25(2,3)19-13-16(9-12-23(29)30)14-22(24(19)31)28-26-20-11-10-18(15-21(20)27-28)34(32,33)17-7-5-4-6-8-17/h4-12,14-16,31H,13H2,1-3H3,(H,29,30)
InChIKeyBADYIXUPZQYGPZ-UHFFFAOYSA-N
XLogP4.62
TPSA122.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-(benzenesulfonyl)benzotriazol-2-yl]benzene-1,2,3-triol
CID 139838899
3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid
CID 139839177
4-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]butanoic acid
CID 139839163
2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-cyclohexyl-4-hydroxyphenyl]acetohydrazide
CID 139838978
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
3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanehydrazide
CID 139839046
tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
CID 162745981
octyl 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-octylphenyl]propanoate
CID 139930512
4-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]propanoate
CID 89011294
4-(benzenesulfonyl)-2,6-ditert-butylphenol
CID 18352046
tert-butyl N-[[6-(benzenesulfonyl)naphthalen-1-yl]methyl]carbamate
CID 68507933

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid?
The IUPAC name of 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid (CID 70139010) is 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid is CC(C)(C)C1=C(O)C(n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)=CC(C=CC(=O)O)C1.
What is the InChIKey of 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid?
The InChIKey is BADYIXUPZQYGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-25(2,3)19-13-16(9-12-23(29)30)14-22(24(19)31)28-26-20-11-10-18(15-21(20)27-28)34(32,33)17-7-5-4-6-8-17/h4-12,14-16,31H,13H2,1-3H3,(H,29,30).
What are the key properties of 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid?
3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid has a molecular weight of 479.56 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid is sourced from PubChem (CID 70139010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).