2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfinylphenol

C28H42O3S — CID 10790081

IUPAC2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfinylphenol
SMILESCC(C)(C)c1cc(S(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H42O3S/c1-25(2,3)17-13-19(27(7,8)9)23(29)21(15-17)32(31)22-16-18(26(4,5)6)14-20(24(22)30)28(10,11)12/h13-16,29-30H,1-12H3
InChIKeyUDIQUNQMNWAZJX-UHFFFAOYSA-N
MW458.71 g/mol
LogP7.45
Rot. Bonds2

About 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfinylphenol

2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfinylphenol (PubChem CID 10790081) has the molecular formula C28H42O3S and a molecular weight of 458.71 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfinylphenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfinylphenol
PubChem CID10790081
Molecular FormulaC28H42O3S
Molecular Weight458.71 g/mol
Exact Mass458.29
IUPAC Name2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfinylphenol
SMILESCC(C)(C)c1cc(S(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H42O3S/c1-25(2,3)17-13-19(27(7,8)9)23(29)21(15-17)32(31)22-16-18(26(4,5)6)14-20(24(22)30)28(10,11)12/h13-16,29-30H,1-12H3
InChIKeyUDIQUNQMNWAZJX-UHFFFAOYSA-N
XLogP7.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.71
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 135046337
CID 135046337
2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
5-tert-butyl-2-hydroxy-3-methylbenzenesulfinic acid
CID 59289695
tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron
CID 164898882
3,5-ditert-butyl-2-hydroxybenzoic acid;hafnium
CID 88921612
2,4-ditert-butyl-6-[(4-methylsulfinylphenyl)methyl]phenol
CID 10522420
trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate
CID 159744208
CID 158661910
CID 158661910
2,4-ditert-butyl-6-(methylamino)phenol
CID 57470249
2,4-ditert-butyl-6-(dimethylamino)phenol
CID 14270373
2,4-ditert-butyl-6-thiophen-2-ylphenol
CID 89393414
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid
CID 174910765

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfinylphenol?
The IUPAC name of 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfinylphenol (CID 10790081) is 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfinylphenol.
What is the SMILES notation for 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfinylphenol?
The canonical SMILES for 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfinylphenol is CC(C)(C)c1cc(S(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfinylphenol?
The InChIKey is UDIQUNQMNWAZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O3S/c1-25(2,3)17-13-19(27(7,8)9)23(29)21(15-17)32(31)22-16-18(26(4,5)6)14-20(24(22)30)28(10,11)12/h13-16,29-30H,1-12H3.
What are the key properties of 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfinylphenol?
2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfinylphenol has a molecular weight of 458.71 g/mol, XLogP of 7.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfinylphenol is sourced from PubChem (CID 10790081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).