1-tert-butyl-2-(4-phenylphenyl)sulfinylbenzene

C22H22OS — CID 156856490

IUPAC1-tert-butyl-2-(4-phenylphenyl)sulfinylbenzene
SMILESCC(C)(C)c1ccccc1S(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H22OS/c1-22(2,3)20-11-7-8-12-21(20)24(23)19-15-13-18(14-16-19)17-9-5-4-6-10-17/h4-16H,1-3H3
InChIKeyXLWXGLXWQIRQTE-UHFFFAOYSA-N
MW334.48 g/mol
LogP5.82
Rot. Bonds3

About 1-tert-butyl-2-(4-phenylphenyl)sulfinylbenzene

1-tert-butyl-2-(4-phenylphenyl)sulfinylbenzene (PubChem CID 156856490) has the molecular formula C22H22OS and a molecular weight of 334.48 g/mol. Its IUPAC name is 1-tert-butyl-2-(4-phenylphenyl)sulfinylbenzene.

Molecular Properties

Compound Name1-tert-butyl-2-(4-phenylphenyl)sulfinylbenzene
PubChem CID156856490
Molecular FormulaC22H22OS
Molecular Weight334.48 g/mol
Exact Mass334.14
IUPAC Name1-tert-butyl-2-(4-phenylphenyl)sulfinylbenzene
SMILESCC(C)(C)c1ccccc1S(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H22OS/c1-22(2,3)20-11-7-8-12-21(20)24(23)19-15-13-18(14-16-19)17-9-5-4-6-10-17/h4-16H,1-3H3
InChIKeyXLWXGLXWQIRQTE-UHFFFAOYSA-N
XLogP5.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.48
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(4-phenylphenyl)sulfinylbenzene?
The IUPAC name of 1-tert-butyl-2-(4-phenylphenyl)sulfinylbenzene (CID 156856490) is 1-tert-butyl-2-(4-phenylphenyl)sulfinylbenzene.
What is the SMILES notation for 1-tert-butyl-2-(4-phenylphenyl)sulfinylbenzene?
The canonical SMILES for 1-tert-butyl-2-(4-phenylphenyl)sulfinylbenzene is CC(C)(C)c1ccccc1S(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-tert-butyl-2-(4-phenylphenyl)sulfinylbenzene?
The InChIKey is XLWXGLXWQIRQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22OS/c1-22(2,3)20-11-7-8-12-21(20)24(23)19-15-13-18(14-16-19)17-9-5-4-6-10-17/h4-16H,1-3H3.
What are the key properties of 1-tert-butyl-2-(4-phenylphenyl)sulfinylbenzene?
1-tert-butyl-2-(4-phenylphenyl)sulfinylbenzene has a molecular weight of 334.48 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(4-phenylphenyl)sulfinylbenzene is sourced from PubChem (CID 156856490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).