4-(benzenesulfonyl)-2,6-ditert-butylphenol

C20H26O3S — CID 18352046

IUPAC4-(benzenesulfonyl)-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(S(=O)(=O)c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H26O3S/c1-19(2,3)16-12-15(13-17(18(16)21)20(4,5)6)24(22,23)14-10-8-7-9-11-14/h7-13,21H,1-6H3
InChIKeyHQTVVCSNZXOXSB-UHFFFAOYSA-N
MW346.49 g/mol
LogP4.82
Rot. Bonds2

About 4-(benzenesulfonyl)-2,6-ditert-butylphenol

4-(benzenesulfonyl)-2,6-ditert-butylphenol (PubChem CID 18352046) has the molecular formula C20H26O3S and a molecular weight of 346.49 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-(benzenesulfonyl)-2,6-ditert-butylphenol
PubChem CID18352046
Molecular FormulaC20H26O3S
Molecular Weight346.49 g/mol
Exact Mass346.16
IUPAC Name4-(benzenesulfonyl)-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(S(=O)(=O)c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H26O3S/c1-19(2,3)16-12-15(13-17(18(16)21)20(4,5)6)24(22,23)14-10-8-7-9-11-14/h7-13,21H,1-6H3
InChIKeyHQTVVCSNZXOXSB-UHFFFAOYSA-N
XLogP4.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3,5-tris(benzenesulfonyl)benzene
CID 11027467
benzenesulfonylbenzene;ethane;methanol
CID 123145310
benzene;2,6-ditert-butyl-4-phenylphenol
CID 175516792
1-(benzenesulfonyl)-2-tert-butyl-4-methylbenzene
CID 69140241
3,5-ditert-butyl-4-hydroxybenzenesulfonate;(2-hydroxyphenyl)methyl-triphenylphosphanium
CID 22416424
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437
benzenesulfonylbenzene;oxalic acid
CID 67897674
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-phenylpropanoic acid
CID 152546221
5-(benzenesulfonyl)-3,4-dimethylbenzene-1,2-diol
CID 101301694
5-(benzenesulfonyl)-2,4-dimethylbenzene-1,3-diol
CID 101301695
2-tert-butylphenol;2,6-ditert-butyl-4-methylphenol
CID 19042670
3,5-ditert-butyl-4-hydroxybenzenesulfonate;(4-methylphenyl)methyl-triphenylphosphanium
CID 22416421

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-2,6-ditert-butylphenol?
The IUPAC name of 4-(benzenesulfonyl)-2,6-ditert-butylphenol (CID 18352046) is 4-(benzenesulfonyl)-2,6-ditert-butylphenol.
What is the SMILES notation for 4-(benzenesulfonyl)-2,6-ditert-butylphenol?
The canonical SMILES for 4-(benzenesulfonyl)-2,6-ditert-butylphenol is CC(C)(C)c1cc(S(=O)(=O)c2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-(benzenesulfonyl)-2,6-ditert-butylphenol?
The InChIKey is HQTVVCSNZXOXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3S/c1-19(2,3)16-12-15(13-17(18(16)21)20(4,5)6)24(22,23)14-10-8-7-9-11-14/h7-13,21H,1-6H3.
What are the key properties of 4-(benzenesulfonyl)-2,6-ditert-butylphenol?
4-(benzenesulfonyl)-2,6-ditert-butylphenol has a molecular weight of 346.49 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-2,6-ditert-butylphenol is sourced from PubChem (CID 18352046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).