1-tert-butyl-4-[(4-tert-butylphenyl)methylsulfonylmethyl]benzene

C22H30O2S — CID 141313651

IUPAC1-tert-butyl-4-[(4-tert-butylphenyl)methylsulfonylmethyl]benzene
SMILESCC(C)(C)c1ccc(CS(=O)(=O)Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H30O2S/c1-21(2,3)19-11-7-17(8-12-19)15-25(23,24)16-18-9-13-20(14-10-18)22(4,5)6/h7-14H,15-16H2,1-6H3
InChIKeyJKXZDDOHUQHMBX-UHFFFAOYSA-N
MW358.55 g/mol
LogP5.40
Rot. Bonds4

About 1-tert-butyl-4-[(4-tert-butylphenyl)methylsulfonylmethyl]benzene

1-tert-butyl-4-[(4-tert-butylphenyl)methylsulfonylmethyl]benzene (PubChem CID 141313651) has the molecular formula C22H30O2S and a molecular weight of 358.55 g/mol. Its IUPAC name is 1-tert-butyl-4-[(4-tert-butylphenyl)methylsulfonylmethyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[(4-tert-butylphenyl)methylsulfonylmethyl]benzene
PubChem CID141313651
Molecular FormulaC22H30O2S
Molecular Weight358.55 g/mol
Exact Mass358.20
IUPAC Name1-tert-butyl-4-[(4-tert-butylphenyl)methylsulfonylmethyl]benzene
SMILESCC(C)(C)c1ccc(CS(=O)(=O)Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H30O2S/c1-21(2,3)19-11-7-17(8-12-19)15-25(23,24)16-18-9-13-20(14-10-18)22(4,5)6/h7-14H,15-16H2,1-6H3
InChIKeyJKXZDDOHUQHMBX-UHFFFAOYSA-N
XLogP5.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Dibenzyl sulfone
CID 69282
1-Tert-butyl-4-(ethenesulfonyl)benzene
CID 879322
((3-Phenylpropyl)sulfonyl)benzene
CID 97180
1-Methyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10403254
5-(4-Methanesulfonyl-phenyl)-6-p-tolyl-spiro[2.4]hept-5-ene
CID 10759467
(E)-2-(4-phenylphenyl)ethenesulfonyl fluoride
CID 154715737
p,p'-Dicumylsulfone
CID 93843
2-(2-(Biphenyl-4-yl)ethylsulfonyl)acetic acid
CID 45483015
1-[(E)-1-hexyl-2-phenylvinyl]-4-(methylsulfonyl)benzene
CID 10472572
5-Tert-butyl-2-phenyl-1,3-dithiane 1,1,3,3-tetraoxide
CID 44278702
1-[(E)-1-ethyl-2-(4-methylphenyl)vinyl]-4-(methylsulfonyl)benzene
CID 44394299
1-[(4-Tert-butylphenyl)methylsulfanylsulfonyl]-4-methylbenzene
CID 164612236

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(4-tert-butylphenyl)methylsulfonylmethyl]benzene?
The IUPAC name of 1-tert-butyl-4-[(4-tert-butylphenyl)methylsulfonylmethyl]benzene (CID 141313651) is 1-tert-butyl-4-[(4-tert-butylphenyl)methylsulfonylmethyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[(4-tert-butylphenyl)methylsulfonylmethyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[(4-tert-butylphenyl)methylsulfonylmethyl]benzene is CC(C)(C)c1ccc(CS(=O)(=O)Cc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-tert-butyl-4-[(4-tert-butylphenyl)methylsulfonylmethyl]benzene?
The InChIKey is JKXZDDOHUQHMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S/c1-21(2,3)19-11-7-17(8-12-19)15-25(23,24)16-18-9-13-20(14-10-18)22(4,5)6/h7-14H,15-16H2,1-6H3.
What are the key properties of 1-tert-butyl-4-[(4-tert-butylphenyl)methylsulfonylmethyl]benzene?
1-tert-butyl-4-[(4-tert-butylphenyl)methylsulfonylmethyl]benzene has a molecular weight of 358.55 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(4-tert-butylphenyl)methylsulfonylmethyl]benzene is sourced from PubChem (CID 141313651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).