4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol

C33H38O6S — CID 158449164

IUPAC4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol
SMILESCc1cc(Cc2cc(C)c(O)c(C)c2)cc(C)c1O.Cc1cc(S(=O)(=O)c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C17H20O2.C16H18O4S/c1-10-5-14(6-11(2)16(10)18)9-15-7-12(3)17(19)13(4)8-15;1-9-5-13(6-10(2)15(9)17)21(19,20)14-7-11(3)16(18)12(4)8-14/h5-8,18-19H,9H2,1-4H3;5-8,17-18H,1-4H3
InChIKeyHDTMRHXKGKDCLD-UHFFFAOYSA-N
MW562.73 g/mol
LogP7.09
Rot. Bonds4

About 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol

4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol (PubChem CID 158449164) has the molecular formula C33H38O6S and a molecular weight of 562.73 g/mol. Its IUPAC name is 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol
PubChem CID158449164
Molecular FormulaC33H38O6S
Molecular Weight562.73 g/mol
Exact Mass562.24
IUPAC Name4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol
SMILESCc1cc(Cc2cc(C)c(O)c(C)c2)cc(C)c1O.Cc1cc(S(=O)(=O)c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C17H20O2.C16H18O4S/c1-10-5-14(6-11(2)16(10)18)9-15-7-12(3)17(19)13(4)8-15;1-9-5-13(6-10(2)15(9)17)21(19,20)14-7-11(3)16(18)12(4)8-14/h5-8,18-19H,9H2,1-4H3;5-8,17-18H,1-4H3
InChIKeyHDTMRHXKGKDCLD-UHFFFAOYSA-N
XLogP7.09
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]methyl]-2,6-dimethylphenol
CID 22492711
4-hydroxy-3,5-dimethylbenzenesulfonyl chloride
CID 15710042
4-hydroxy-3,5-dimethylbenzenesulfonyl fluoride
CID 130033661
6-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,3,4-trimethylphenol
CID 101302115
4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol;(2-hydroxyphenyl)-phenylmethanone
CID 19894441
4-(2-hydroxy-6-methylphenyl)sulfonyl-2,6-dimethylphenol
CID 101301909
5-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,3,4-trimethylphenol
CID 101302190
2-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-3,4-dimethylphenol
CID 101302013
4,6-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-methylbenzene-1,3-diol
CID 22925753
methyl 4-hydroxy-3,5-dimethylbenzenesulfonate
CID 130033670
(2,3-dihydroxyphenyl)-phenylmethanone;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol
CID 68741991
1-chloro-4-(4-chlorophenyl)sulfonylbenzene;5-[[3,5-dimethyl-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methyl]-2-methoxy-1,3-dimethylbenzene;4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;methane
CID 165032541

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol?
The IUPAC name of 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol (CID 158449164) is 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol.
What is the SMILES notation for 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol?
The canonical SMILES for 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol is Cc1cc(Cc2cc(C)c(O)c(C)c2)cc(C)c1O.Cc1cc(S(=O)(=O)c2cc(C)c(O)c(C)c2)cc(C)c1O.
What is the InChIKey of 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol?
The InChIKey is HDTMRHXKGKDCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2.C16H18O4S/c1-10-5-14(6-11(2)16(10)18)9-15-7-12(3)17(19)13(4)8-15;1-9-5-13(6-10(2)15(9)17)21(19,20)14-7-11(3)16(18)12(4)8-14/h5-8,18-19H,9H2,1-4H3;5-8,17-18H,1-4H3.
What are the key properties of 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol?
4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol has a molecular weight of 562.73 g/mol, XLogP of 7.09, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol is sourced from PubChem (CID 158449164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).