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

C20H32O5S — CID 21449472

IUPACethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H32O5S/c1-10-25-17(22)20(8,9)26(23,24)13-11-14(18(2,3)4)16(21)15(12-13)19(5,6)7/h11-12,21H,10H2,1-9H3
InChIKeyDCHBFCKRIWEUBM-UHFFFAOYSA-N
MW384.54 g/mol
LogP4.10
Rot. Bonds4

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

ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonyl-2-methylpropanoate (PubChem CID 21449472) has the molecular formula C20H32O5S and a molecular weight of 384.54 g/mol. Its IUPAC name is ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonyl-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonyl-2-methylpropanoate
PubChem CID21449472
Molecular FormulaC20H32O5S
Molecular Weight384.54 g/mol
Exact Mass384.20
IUPAC Nameethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H32O5S/c1-10-25-17(22)20(8,9)26(23,24)13-11-14(18(2,3)4)16(21)15(12-13)19(5,6)7/h11-12,21H,10H2,1-9H3
InChIKeyDCHBFCKRIWEUBM-UHFFFAOYSA-N
XLogP4.10
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate
CID 67324129
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate
CID 58198436
ethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate
CID 11068212
diethyl 2-(2-chlorobenzoyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanedioate
CID 166446466
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
ethyl (2R)-2-amino-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 92844540
2,6-ditert-butyl-4-ethoxyphenol;ethane
CID 143041042
4-(benzenesulfonyl)-2,6-ditert-butylphenol
CID 18352046
ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate
CID 13344807
ethyl 4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzoate
CID 86605115
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonyl-2-methylpropanoate?
The IUPAC name of ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonyl-2-methylpropanoate (CID 21449472) is ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonyl-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonyl-2-methylpropanoate?
The canonical SMILES for ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonyl-2-methylpropanoate is CCOC(=O)C(C)(C)S(=O)(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonyl-2-methylpropanoate?
The InChIKey is DCHBFCKRIWEUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5S/c1-10-25-17(22)20(8,9)26(23,24)13-11-14(18(2,3)4)16(21)15(12-13)19(5,6)7/h11-12,21H,10H2,1-9H3.
What are the key properties of ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonyl-2-methylpropanoate?
ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonyl-2-methylpropanoate has a molecular weight of 384.54 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonyl-2-methylpropanoate is sourced from PubChem (CID 21449472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).