[6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate

C30H38O4S — CID 139076861

IUPAC[6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate
SMILESCc1cc(C(C)(C)C)c(O)c(-c2c(C)c(C)cc(C(C)(C)C)c2OS(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C30H38O4S/c1-18-16-23(29(5,6)7)27(31)25(20(18)3)26-21(4)19(2)17-24(30(8,9)10)28(26)34-35(32,33)22-14-12-11-13-15-22/h11-17,31H,1-10H3
InChIKeyAAJOGBUKENHMNR-UHFFFAOYSA-N
MW494.70 g/mol
LogP7.66
Rot. Bonds4

About [6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate

[6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate (PubChem CID 139076861) has the molecular formula C30H38O4S and a molecular weight of 494.70 g/mol. Its IUPAC name is [6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate
PubChem CID139076861
Molecular FormulaC30H38O4S
Molecular Weight494.70 g/mol
Exact Mass494.25
IUPAC Name[6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate
SMILESCc1cc(C(C)(C)C)c(O)c(-c2c(C)c(C)cc(C(C)(C)C)c2OS(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C30H38O4S/c1-18-16-23(29(5,6)7)27(31)25(20(18)3)26-21(4)19(2)17-24(30(8,9)10)28(26)34-35(32,33)22-14-12-11-13-15-22/h11-17,31H,1-10H3
InChIKeyAAJOGBUKENHMNR-UHFFFAOYSA-N
XLogP7.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.70
LogP ≤ 57.66
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-tert-butylphenyl) benzenesulfonate
CID 87462365
4-(benzenesulfonyl)-2,6-ditert-butylphenol
CID 18352046
[2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 4-methylbenzenesulfonate
CID 91130391
4,6-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxy-6-methylphenyl)-3-methylphenol
CID 11236289
(2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate
CID 22726286
[4-[[4-(benzenesulfonyloxy)-3-tert-butylphenyl]carbamoylamino]-2-tert-butylphenyl] benzenesulfonate
CID 142536499
6-tert-butyl-2-[1-(3-tert-butyl-2-methoxy-5,6-dimethylphenyl)ethyl]-3,4-dimethylphenol
CID 54497007
1-tert-butyl-2,3-dimethoxy-4,5-dimethylbenzene
CID 173207102
1-(benzenesulfonyl)-2-tert-butyl-4-methylbenzene
CID 69140241
(4-chloro-3-methylphenyl) benzenesulfonate
CID 26948597
(2,3,5,6-tetrabromo-4-chlorophenyl) benzenesulfonate
CID 154189341
benzene;2,6-ditert-butyl-4-phenylphenol
CID 175516792

Frequently Asked Questions

What is the IUPAC name of [6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate?
The IUPAC name of [6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate (CID 139076861) is [6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate.
What is the SMILES notation for [6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate?
The canonical SMILES for [6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate is Cc1cc(C(C)(C)C)c(O)c(-c2c(C)c(C)cc(C(C)(C)C)c2OS(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of [6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate?
The InChIKey is AAJOGBUKENHMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O4S/c1-18-16-23(29(5,6)7)27(31)25(20(18)3)26-21(4)19(2)17-24(30(8,9)10)28(26)34-35(32,33)22-14-12-11-13-15-22/h11-17,31H,1-10H3.
What are the key properties of [6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate?
[6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate has a molecular weight of 494.70 g/mol, XLogP of 7.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate is sourced from PubChem (CID 139076861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).