2,6-ditert-butyl-4-[(4-chlorophenyl)methylsulfinyl]phenol

C21H27ClO2S — CID 11463086

IUPAC2,6-ditert-butyl-4-[(4-chlorophenyl)methylsulfinyl]phenol
SMILESCC(C)(C)c1cc(S(=O)Cc2ccc(Cl)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H27ClO2S/c1-20(2,3)17-11-16(12-18(19(17)23)21(4,5)6)25(24)13-14-7-9-15(22)10-8-14/h7-12,23H,13H2,1-6H3
InChIKeyXXGFJEIYXVFKPO-UHFFFAOYSA-N
MW378.97 g/mol
LogP5.95
Rot. Bonds3

About 2,6-ditert-butyl-4-[(4-chlorophenyl)methylsulfinyl]phenol

2,6-ditert-butyl-4-[(4-chlorophenyl)methylsulfinyl]phenol (PubChem CID 11463086) has the molecular formula C21H27ClO2S and a molecular weight of 378.97 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(4-chlorophenyl)methylsulfinyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(4-chlorophenyl)methylsulfinyl]phenol
PubChem CID11463086
Molecular FormulaC21H27ClO2S
Molecular Weight378.97 g/mol
Exact Mass378.14
IUPAC Name2,6-ditert-butyl-4-[(4-chlorophenyl)methylsulfinyl]phenol
SMILESCC(C)(C)c1cc(S(=O)Cc2ccc(Cl)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H27ClO2S/c1-20(2,3)17-11-16(12-18(19(17)23)21(4,5)6)25(24)13-14-7-9-15(22)10-8-14/h7-12,23H,13H2,1-6H3
InChIKeyXXGFJEIYXVFKPO-UHFFFAOYSA-N
XLogP5.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.97
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(4-chlorophenyl)methylsulfinyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(4-chlorophenyl)methylsulfinyl]phenol (CID 11463086) is 2,6-ditert-butyl-4-[(4-chlorophenyl)methylsulfinyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(4-chlorophenyl)methylsulfinyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(4-chlorophenyl)methylsulfinyl]phenol is CC(C)(C)c1cc(S(=O)Cc2ccc(Cl)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(4-chlorophenyl)methylsulfinyl]phenol?
The InChIKey is XXGFJEIYXVFKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClO2S/c1-20(2,3)17-11-16(12-18(19(17)23)21(4,5)6)25(24)13-14-7-9-15(22)10-8-14/h7-12,23H,13H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[(4-chlorophenyl)methylsulfinyl]phenol?
2,6-ditert-butyl-4-[(4-chlorophenyl)methylsulfinyl]phenol has a molecular weight of 378.97 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(4-chlorophenyl)methylsulfinyl]phenol is sourced from PubChem (CID 11463086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).