3-(3-hydroxy-2,4-dimethylphenyl)sulfonyl-2,6-dimethylphenol;4-(4-hydroxyphenyl)sulfinylphenol

C28H28O7S2 — CID 118679346

IUPAC3-(3-hydroxy-2,4-dimethylphenyl)sulfonyl-2,6-dimethylphenol;4-(4-hydroxyphenyl)sulfinylphenol
SMILESCc1ccc(S(=O)(=O)c2ccc(C)c(O)c2C)c(C)c1O.O=S(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C16H18O4S.C12H10O3S/c1-9-5-7-13(11(3)15(9)17)21(19,20)14-8-6-10(2)16(18)12(14)4;13-9-1-5-11(6-2-9)16(15)12-7-3-10(14)4-8-12/h5-8,17-18H,1-4H3;1-8,13-14H
InChIKeyBWHGEUOLQCETTO-UHFFFAOYSA-N
MW540.66 g/mol
LogP5.43
Rot. Bonds4

About 3-(3-hydroxy-2,4-dimethylphenyl)sulfonyl-2,6-dimethylphenol;4-(4-hydroxyphenyl)sulfinylphenol

3-(3-hydroxy-2,4-dimethylphenyl)sulfonyl-2,6-dimethylphenol;4-(4-hydroxyphenyl)sulfinylphenol (PubChem CID 118679346) has the molecular formula C28H28O7S2 and a molecular weight of 540.66 g/mol. Its IUPAC name is 3-(3-hydroxy-2,4-dimethylphenyl)sulfonyl-2,6-dimethylphenol;4-(4-hydroxyphenyl)sulfinylphenol.

Molecular Properties

Compound Name3-(3-hydroxy-2,4-dimethylphenyl)sulfonyl-2,6-dimethylphenol;4-(4-hydroxyphenyl)sulfinylphenol
PubChem CID118679346
Molecular FormulaC28H28O7S2
Molecular Weight540.66 g/mol
Exact Mass540.13
IUPAC Name3-(3-hydroxy-2,4-dimethylphenyl)sulfonyl-2,6-dimethylphenol;4-(4-hydroxyphenyl)sulfinylphenol
SMILESCc1ccc(S(=O)(=O)c2ccc(C)c(O)c2C)c(C)c1O.O=S(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C16H18O4S.C12H10O3S/c1-9-5-7-13(11(3)15(9)17)21(19,20)14-8-6-10(2)16(18)12(14)4;13-9-1-5-11(6-2-9)16(15)12-7-3-10(14)4-8-12/h5-8,17-18H,1-4H3;1-8,13-14H
InChIKeyBWHGEUOLQCETTO-UHFFFAOYSA-N
XLogP5.43
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2,4-dimethylphenyl)sulfonyl-2,6-dimethylphenol;4-(4-hydroxyphenyl)sulfinylphenol?
The IUPAC name of 3-(3-hydroxy-2,4-dimethylphenyl)sulfonyl-2,6-dimethylphenol;4-(4-hydroxyphenyl)sulfinylphenol (CID 118679346) is 3-(3-hydroxy-2,4-dimethylphenyl)sulfonyl-2,6-dimethylphenol;4-(4-hydroxyphenyl)sulfinylphenol.
What is the SMILES notation for 3-(3-hydroxy-2,4-dimethylphenyl)sulfonyl-2,6-dimethylphenol;4-(4-hydroxyphenyl)sulfinylphenol?
The canonical SMILES for 3-(3-hydroxy-2,4-dimethylphenyl)sulfonyl-2,6-dimethylphenol;4-(4-hydroxyphenyl)sulfinylphenol is Cc1ccc(S(=O)(=O)c2ccc(C)c(O)c2C)c(C)c1O.O=S(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 3-(3-hydroxy-2,4-dimethylphenyl)sulfonyl-2,6-dimethylphenol;4-(4-hydroxyphenyl)sulfinylphenol?
The InChIKey is BWHGEUOLQCETTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S.C12H10O3S/c1-9-5-7-13(11(3)15(9)17)21(19,20)14-8-6-10(2)16(18)12(14)4;13-9-1-5-11(6-2-9)16(15)12-7-3-10(14)4-8-12/h5-8,17-18H,1-4H3;1-8,13-14H.
What are the key properties of 3-(3-hydroxy-2,4-dimethylphenyl)sulfonyl-2,6-dimethylphenol;4-(4-hydroxyphenyl)sulfinylphenol?
3-(3-hydroxy-2,4-dimethylphenyl)sulfonyl-2,6-dimethylphenol;4-(4-hydroxyphenyl)sulfinylphenol has a molecular weight of 540.66 g/mol, XLogP of 5.43, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2,4-dimethylphenyl)sulfonyl-2,6-dimethylphenol;4-(4-hydroxyphenyl)sulfinylphenol is sourced from PubChem (CID 118679346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).