2-ethyl-6-[(2-hydroxy-3-methylphenyl)methyl]-4-(4-hydroxyphenyl)sulfonylphenol

C22H22O5S — CID 59331143

IUPAC2-ethyl-6-[(2-hydroxy-3-methylphenyl)methyl]-4-(4-hydroxyphenyl)sulfonylphenol
SMILESCCc1cc(S(=O)(=O)c2ccc(O)cc2)cc(Cc2cccc(C)c2O)c1O
InChIInChI=1S/C22H22O5S/c1-3-15-12-20(28(26,27)19-9-7-18(23)8-10-19)13-17(22(15)25)11-16-6-4-5-14(2)21(16)24/h4-10,12-13,23-25H,3,11H2,1-2H3
InChIKeyLMFFWNMETWENII-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.10
Rot. Bonds5

About 2-ethyl-6-[(2-hydroxy-3-methylphenyl)methyl]-4-(4-hydroxyphenyl)sulfonylphenol

2-ethyl-6-[(2-hydroxy-3-methylphenyl)methyl]-4-(4-hydroxyphenyl)sulfonylphenol (PubChem CID 59331143) has the molecular formula C22H22O5S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-ethyl-6-[(2-hydroxy-3-methylphenyl)methyl]-4-(4-hydroxyphenyl)sulfonylphenol.

Molecular Properties

Compound Name2-ethyl-6-[(2-hydroxy-3-methylphenyl)methyl]-4-(4-hydroxyphenyl)sulfonylphenol
PubChem CID59331143
Molecular FormulaC22H22O5S
Molecular Weight398.48 g/mol
Exact Mass398.12
IUPAC Name2-ethyl-6-[(2-hydroxy-3-methylphenyl)methyl]-4-(4-hydroxyphenyl)sulfonylphenol
SMILESCCc1cc(S(=O)(=O)c2ccc(O)cc2)cc(Cc2cccc(C)c2O)c1O
InChIInChI=1S/C22H22O5S/c1-3-15-12-20(28(26,27)19-9-7-18(23)8-10-19)13-17(22(15)25)11-16-6-4-5-14(2)21(16)24/h4-10,12-13,23-25H,3,11H2,1-2H3
InChIKeyLMFFWNMETWENII-UHFFFAOYSA-N
XLogP4.10
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[(2-hydroxy-3-methylphenyl)methyl]-4-(4-hydroxyphenyl)sulfonylphenol?
The IUPAC name of 2-ethyl-6-[(2-hydroxy-3-methylphenyl)methyl]-4-(4-hydroxyphenyl)sulfonylphenol (CID 59331143) is 2-ethyl-6-[(2-hydroxy-3-methylphenyl)methyl]-4-(4-hydroxyphenyl)sulfonylphenol.
What is the SMILES notation for 2-ethyl-6-[(2-hydroxy-3-methylphenyl)methyl]-4-(4-hydroxyphenyl)sulfonylphenol?
The canonical SMILES for 2-ethyl-6-[(2-hydroxy-3-methylphenyl)methyl]-4-(4-hydroxyphenyl)sulfonylphenol is CCc1cc(S(=O)(=O)c2ccc(O)cc2)cc(Cc2cccc(C)c2O)c1O.
What is the InChIKey of 2-ethyl-6-[(2-hydroxy-3-methylphenyl)methyl]-4-(4-hydroxyphenyl)sulfonylphenol?
The InChIKey is LMFFWNMETWENII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5S/c1-3-15-12-20(28(26,27)19-9-7-18(23)8-10-19)13-17(22(15)25)11-16-6-4-5-14(2)21(16)24/h4-10,12-13,23-25H,3,11H2,1-2H3.
What are the key properties of 2-ethyl-6-[(2-hydroxy-3-methylphenyl)methyl]-4-(4-hydroxyphenyl)sulfonylphenol?
2-ethyl-6-[(2-hydroxy-3-methylphenyl)methyl]-4-(4-hydroxyphenyl)sulfonylphenol has a molecular weight of 398.48 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[(2-hydroxy-3-methylphenyl)methyl]-4-(4-hydroxyphenyl)sulfonylphenol is sourced from PubChem (CID 59331143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).