octyl 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-octylphenyl]propanoate

C41H57N3O4S — CID 139930512

IUPACoctyl 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-octylphenyl]propanoate
SMILESCCCCCCCCOC(=O)CCc1cc(-n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)c(CCCCCCCC)c(C(C)(C)C)c1
InChIInChI=1S/C41H57N3O4S/c1-6-8-10-12-14-19-23-35-36(41(3,4)5)29-32(24-27-40(45)48-28-20-15-13-11-9-7-2)30-39(35)44-42-37-26-25-34(31-38(37)43-44)49(46,47)33-21-17-16-18-22-33/h16-18,21-22,25-26,29-31H,6-15,19-20,23-24,27-28H2,1-5H3
InChIKeyNHGHSIGKLZKASL-UHFFFAOYSA-N
MW687.99 g/mol
LogP10.29
Rot. Bonds20

About octyl 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-octylphenyl]propanoate

octyl 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-octylphenyl]propanoate (PubChem CID 139930512) has the molecular formula C41H57N3O4S and a molecular weight of 687.99 g/mol. Its IUPAC name is octyl 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-octylphenyl]propanoate.

Molecular Properties

Compound Nameoctyl 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-octylphenyl]propanoate
PubChem CID139930512
Molecular FormulaC41H57N3O4S
Molecular Weight687.99 g/mol
Exact Mass687.41
IUPAC Nameoctyl 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-octylphenyl]propanoate
SMILESCCCCCCCCOC(=O)CCc1cc(-n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)c(CCCCCCCC)c(C(C)(C)C)c1
InChIInChI=1S/C41H57N3O4S/c1-6-8-10-12-14-19-23-35-36(41(3,4)5)29-32(24-27-40(45)48-28-20-15-13-11-9-7-2)30-39(35)44-42-37-26-25-34(31-38(37)43-44)49(46,47)33-21-17-16-18-22-33/h16-18,21-22,25-26,29-31H,6-15,19-20,23-24,27-28H2,1-5H3
InChIKeyNHGHSIGKLZKASL-UHFFFAOYSA-N
XLogP10.29
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.99
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate
CID 151706336
3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanehydrazide
CID 139839046
2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate
CID 22360656
4-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]butanoic acid
CID 139839163
octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate
CID 140971201
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
octyl 3-[3-tert-butyl-4-hydroxy-5-(triazol-2-yl)phenyl]propanoate
CID 175160926
2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetohydrazide
CID 139839180
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate
CID 21026906
octadecyl 3-[3,5-ditert-butyl-4-[dimethyl(phenyl)silyl]oxyphenyl]propanoate
CID 70612367
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021

Frequently Asked Questions

What is the IUPAC name of octyl 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-octylphenyl]propanoate?
The IUPAC name of octyl 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-octylphenyl]propanoate (CID 139930512) is octyl 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-octylphenyl]propanoate.
What is the SMILES notation for octyl 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-octylphenyl]propanoate?
The canonical SMILES for octyl 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-octylphenyl]propanoate is CCCCCCCCOC(=O)CCc1cc(-n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)c(CCCCCCCC)c(C(C)(C)C)c1.
What is the InChIKey of octyl 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-octylphenyl]propanoate?
The InChIKey is NHGHSIGKLZKASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57N3O4S/c1-6-8-10-12-14-19-23-35-36(41(3,4)5)29-32(24-27-40(45)48-28-20-15-13-11-9-7-2)30-39(35)44-42-37-26-25-34(31-38(37)43-44)49(46,47)33-21-17-16-18-22-33/h16-18,21-22,25-26,29-31H,6-15,19-20,23-24,27-28H2,1-5H3.
What are the key properties of octyl 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-octylphenyl]propanoate?
octyl 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-octylphenyl]propanoate has a molecular weight of 687.99 g/mol, XLogP of 10.29, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-octylphenyl]propanoate is sourced from PubChem (CID 139930512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).