4-[[4,6-bis(octylsulfonyl)-1,3,5-triazin-2-yl]amino]-2-tert-butylphenol

C29H48N4O5S2 — CID 159077146

IUPAC4-[[4,6-bis(octylsulfonyl)-1,3,5-triazin-2-yl]amino]-2-tert-butylphenol
SMILESCCCCCCCCS(=O)(=O)c1nc(Nc2ccc(O)c(C(C)(C)C)c2)nc(S(=O)(=O)CCCCCCCC)n1
InChIInChI=1S/C29H48N4O5S2/c1-6-8-10-12-14-16-20-39(35,36)27-31-26(30-23-18-19-25(34)24(22-23)29(3,4)5)32-28(33-27)40(37,38)21-17-15-13-11-9-7-2/h18-19,22,34H,6-17,20-21H2,1-5H3,(H,30,31,32,33)
InChIKeyKAJVWSVTSCTLBR-UHFFFAOYSA-N
MW596.86 g/mol
LogP6.89
Rot. Bonds18

About 4-[[4,6-bis(octylsulfonyl)-1,3,5-triazin-2-yl]amino]-2-tert-butylphenol

4-[[4,6-bis(octylsulfonyl)-1,3,5-triazin-2-yl]amino]-2-tert-butylphenol (PubChem CID 159077146) has the molecular formula C29H48N4O5S2 and a molecular weight of 596.86 g/mol. Its IUPAC name is 4-[[4,6-bis(octylsulfonyl)-1,3,5-triazin-2-yl]amino]-2-tert-butylphenol.

Molecular Properties

Compound Name4-[[4,6-bis(octylsulfonyl)-1,3,5-triazin-2-yl]amino]-2-tert-butylphenol
PubChem CID159077146
Molecular FormulaC29H48N4O5S2
Molecular Weight596.86 g/mol
Exact Mass596.31
IUPAC Name4-[[4,6-bis(octylsulfonyl)-1,3,5-triazin-2-yl]amino]-2-tert-butylphenol
SMILESCCCCCCCCS(=O)(=O)c1nc(Nc2ccc(O)c(C(C)(C)C)c2)nc(S(=O)(=O)CCCCCCCC)n1
InChIInChI=1S/C29H48N4O5S2/c1-6-8-10-12-14-16-20-39(35,36)27-31-26(30-23-18-19-25(34)24(22-23)29(3,4)5)32-28(33-27)40(37,38)21-17-15-13-11-9-7-2/h18-19,22,34H,6-17,20-21H2,1-5H3,(H,30,31,32,33)
InChIKeyKAJVWSVTSCTLBR-UHFFFAOYSA-N
XLogP6.89
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.86
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(3-tert-butyl-4-hydroxyphenyl)octadecanamide
CID 21290134
N-(3-tert-butyl-4-hydroxyphenyl)nonanamide
CID 21290138
6-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-1,3,5-triazine-2,4-disulfonic acid;octane
CID 174750524
4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 154115477
2-tert-butyl-4-pentylphenol
CID 19933254
2-tert-butyl-4-tetradecoxyphenol
CID 19014137
2,4-ditert-butyl-6-(5-dodecylsulfonylbenzotriazol-2-yl)phenol
CID 15250399
2-tert-butyl-4-(19-propylheptatriacontan-19-yl)phenol
CID 139708321
2-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol
CID 139824967
N-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 800852
4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol
CID 22360099
2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid
CID 87131617

Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis(octylsulfonyl)-1,3,5-triazin-2-yl]amino]-2-tert-butylphenol?
The IUPAC name of 4-[[4,6-bis(octylsulfonyl)-1,3,5-triazin-2-yl]amino]-2-tert-butylphenol (CID 159077146) is 4-[[4,6-bis(octylsulfonyl)-1,3,5-triazin-2-yl]amino]-2-tert-butylphenol.
What is the SMILES notation for 4-[[4,6-bis(octylsulfonyl)-1,3,5-triazin-2-yl]amino]-2-tert-butylphenol?
The canonical SMILES for 4-[[4,6-bis(octylsulfonyl)-1,3,5-triazin-2-yl]amino]-2-tert-butylphenol is CCCCCCCCS(=O)(=O)c1nc(Nc2ccc(O)c(C(C)(C)C)c2)nc(S(=O)(=O)CCCCCCCC)n1.
What is the InChIKey of 4-[[4,6-bis(octylsulfonyl)-1,3,5-triazin-2-yl]amino]-2-tert-butylphenol?
The InChIKey is KAJVWSVTSCTLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4O5S2/c1-6-8-10-12-14-16-20-39(35,36)27-31-26(30-23-18-19-25(34)24(22-23)29(3,4)5)32-28(33-27)40(37,38)21-17-15-13-11-9-7-2/h18-19,22,34H,6-17,20-21H2,1-5H3,(H,30,31,32,33).
What are the key properties of 4-[[4,6-bis(octylsulfonyl)-1,3,5-triazin-2-yl]amino]-2-tert-butylphenol?
4-[[4,6-bis(octylsulfonyl)-1,3,5-triazin-2-yl]amino]-2-tert-butylphenol has a molecular weight of 596.86 g/mol, XLogP of 6.89, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis(octylsulfonyl)-1,3,5-triazin-2-yl]amino]-2-tert-butylphenol is sourced from PubChem (CID 159077146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).