[2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 4-methylbenzenesulfonate

C37H52O4S — CID 91130391

IUPAC[2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(C)c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)cc(C(C)(C)C)cc2C(C)(C)C)cc1
InChIInChI=1S/C37H52O4S/c1-23-15-17-27(18-16-23)42(39,40)41-33-29(20-26(35(6,7)8)22-31(33)37(12,13)14)24(2)28-19-25(34(3,4)5)21-30(32(28)38)36(9,10)11/h15-22,24,38H,1-14H3
InChIKeyNFESCCJUTZNPEV-UHFFFAOYSA-N
MW592.89 g/mol
LogP9.81
Rot. Bonds5

About [2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 4-methylbenzenesulfonate

[2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 91130391) has the molecular formula C37H52O4S and a molecular weight of 592.89 g/mol. Its IUPAC name is [2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID91130391
Molecular FormulaC37H52O4S
Molecular Weight592.89 g/mol
Exact Mass592.36
IUPAC Name[2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(C)c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)cc(C(C)(C)C)cc2C(C)(C)C)cc1
InChIInChI=1S/C37H52O4S/c1-23-15-17-27(18-16-23)42(39,40)41-33-29(20-26(35(6,7)8)22-31(33)37(12,13)14)24(2)28-19-25(34(3,4)5)21-30(32(28)38)36(9,10)11/h15-22,24,38H,1-14H3
InChIKeyNFESCCJUTZNPEV-UHFFFAOYSA-N
XLogP9.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.89
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 2-methylprop-2-enoate
CID 21290800
2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]ethyl]phenol
CID 139721792
2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenol
CID 58798048
[6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate
CID 139076861
3,5-ditert-butyl-4-hydroxybenzenesulfonate;methyl-tris(4-methylphenyl)phosphanium
CID 22416399
bis(2,4-ditert-butyl-6-propan-2-ylphenol);hydrazine
CID 174939437
2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol
CID 102598730
[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate
CID 3658647
[4-(2-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate
CID 5268808
[2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate
CID 58003300
CID 135046337
CID 135046337
2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate
CID 139843459

Frequently Asked Questions

What is the IUPAC name of [2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 4-methylbenzenesulfonate (CID 91130391) is [2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(C(C)c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)cc(C(C)(C)C)cc2C(C)(C)C)cc1.
What is the InChIKey of [2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is NFESCCJUTZNPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O4S/c1-23-15-17-27(18-16-23)42(39,40)41-33-29(20-26(35(6,7)8)22-31(33)37(12,13)14)24(2)28-19-25(34(3,4)5)21-30(32(28)38)36(9,10)11/h15-22,24,38H,1-14H3.
What are the key properties of [2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 4-methylbenzenesulfonate?
[2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 592.89 g/mol, XLogP of 9.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 91130391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).