2-[4-(benzenesulfonyl)phenyl]sulfanyl-4-tert-butyl-1-methylbenzene

C23H24O2S2 — CID 175289331

IUPAC2-[4-(benzenesulfonyl)phenyl]sulfanyl-4-tert-butyl-1-methylbenzene
SMILESCc1ccc(C(C)(C)C)cc1Sc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H24O2S2/c1-17-10-11-18(23(2,3)4)16-22(17)26-19-12-14-21(15-13-19)27(24,25)20-8-6-5-7-9-20/h5-16H,1-4H3
InChIKeyCOVNCFFRSJVHLK-UHFFFAOYSA-N
MW396.58 g/mol
LogP6.28
Rot. Bonds4

About 2-[4-(benzenesulfonyl)phenyl]sulfanyl-4-tert-butyl-1-methylbenzene

2-[4-(benzenesulfonyl)phenyl]sulfanyl-4-tert-butyl-1-methylbenzene (PubChem CID 175289331) has the molecular formula C23H24O2S2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)phenyl]sulfanyl-4-tert-butyl-1-methylbenzene.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)phenyl]sulfanyl-4-tert-butyl-1-methylbenzene
PubChem CID175289331
Molecular FormulaC23H24O2S2
Molecular Weight396.58 g/mol
Exact Mass396.12
IUPAC Name2-[4-(benzenesulfonyl)phenyl]sulfanyl-4-tert-butyl-1-methylbenzene
SMILESCc1ccc(C(C)(C)C)cc1Sc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H24O2S2/c1-17-10-11-18(23(2,3)4)16-22(17)26-19-12-14-21(15-13-19)27(24,25)20-8-6-5-7-9-20/h5-16H,1-4H3
InChIKeyCOVNCFFRSJVHLK-UHFFFAOYSA-N
XLogP6.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-tert-butylphenyl)sulfonylphenyl]sulfanyl-4-phenylbenzene
CID 134591470
4-tert-butyl-2-methyl-1-phenylsulfanylbenzene
CID 134392387
1-methyl-2-phenylsulfanyl-4-(trifluoromethyl)benzene
CID 66706526
1-(benzenesulfonyl)-4-(2-methylsulfanylpropan-2-yl)benzene
CID 5086418
1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfonylbenzene
CID 3090076
4-methyl-3-phenylsulfanylbenzenesulfonic acid;pyrrolidine
CID 174996275
1-[2-[4-(benzenesulfonyl)phenyl]propan-2-yl]-4-fluorobenzene
CID 54306016
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437
4-amino-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid
CID 124926997
1-bromo-3-(4-tert-butylphenyl)sulfonylbenzene
CID 19883608
2-(5-tert-butyl-2-methylphenyl)sulfanylisoindole-1,3-dione
CID 142466860
1,3,5-tris(benzenesulfonyl)benzene
CID 11027467

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)phenyl]sulfanyl-4-tert-butyl-1-methylbenzene?
The IUPAC name of 2-[4-(benzenesulfonyl)phenyl]sulfanyl-4-tert-butyl-1-methylbenzene (CID 175289331) is 2-[4-(benzenesulfonyl)phenyl]sulfanyl-4-tert-butyl-1-methylbenzene.
What is the SMILES notation for 2-[4-(benzenesulfonyl)phenyl]sulfanyl-4-tert-butyl-1-methylbenzene?
The canonical SMILES for 2-[4-(benzenesulfonyl)phenyl]sulfanyl-4-tert-butyl-1-methylbenzene is Cc1ccc(C(C)(C)C)cc1Sc1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(benzenesulfonyl)phenyl]sulfanyl-4-tert-butyl-1-methylbenzene?
The InChIKey is COVNCFFRSJVHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O2S2/c1-17-10-11-18(23(2,3)4)16-22(17)26-19-12-14-21(15-13-19)27(24,25)20-8-6-5-7-9-20/h5-16H,1-4H3.
What are the key properties of 2-[4-(benzenesulfonyl)phenyl]sulfanyl-4-tert-butyl-1-methylbenzene?
2-[4-(benzenesulfonyl)phenyl]sulfanyl-4-tert-butyl-1-methylbenzene has a molecular weight of 396.58 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)phenyl]sulfanyl-4-tert-butyl-1-methylbenzene is sourced from PubChem (CID 175289331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).