2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate

C23H32O4S — CID 616056

IUPAC2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C23H32O4S/c1-16-8-10-18(11-9-16)28(25,26)27-13-12-17-14-19(22(2,3)4)21(24)20(15-17)23(5,6)7/h8-11,14-15,24H,12-13H2,1-7H3
InChIKeyYKAUALOULLXCMV-UHFFFAOYSA-N
MW404.57 g/mol
LogP5.24
Rot. Bonds5

About 2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate

2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate (PubChem CID 616056) has the molecular formula C23H32O4S and a molecular weight of 404.57 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
PubChem CID616056
Molecular FormulaC23H32O4S
Molecular Weight404.57 g/mol
Exact Mass404.20
IUPAC Name2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C23H32O4S/c1-16-8-10-18(11-9-16)28(25,26)27-13-12-17-14-19(22(2,3)4)21(24)20(15-17)23(5,6)7/h8-11,14-15,24H,12-13H2,1-7H3
InChIKeyYKAUALOULLXCMV-UHFFFAOYSA-N
XLogP5.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.57
LogP ≤ 55.24
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate (CID 616056) is 2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1.
What is the InChIKey of 2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate?
The InChIKey is YKAUALOULLXCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O4S/c1-16-8-10-18(11-9-16)28(25,26)27-13-12-17-14-19(22(2,3)4)21(24)20(15-17)23(5,6)7/h8-11,14-15,24H,12-13H2,1-7H3.
What are the key properties of 2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate?
2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate has a molecular weight of 404.57 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 616056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).