1-methyl-4-tritylsulfonylbenzene

C26H22O2S — CID 4651719

IUPAC1-methyl-4-tritylsulfonylbenzene
SMILESCc1ccc(S(=O)(=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H22O2S/c1-21-17-19-25(20-18-21)29(27,28)26(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-20H,1H3
InChIKeyDGPUSUIIDRLHAV-UHFFFAOYSA-N
MW398.53 g/mol
LogP5.76
Rot. Bonds5

About 1-methyl-4-tritylsulfonylbenzene

1-methyl-4-tritylsulfonylbenzene (PubChem CID 4651719) has the molecular formula C26H22O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-methyl-4-tritylsulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-tritylsulfonylbenzene
PubChem CID4651719
Molecular FormulaC26H22O2S
Molecular Weight398.53 g/mol
Exact Mass398.13
IUPAC Name1-methyl-4-tritylsulfonylbenzene
SMILESCc1ccc(S(=O)(=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H22O2S/c1-21-17-19-25(20-18-21)29(27,28)26(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-20H,1H3
InChIKeyDGPUSUIIDRLHAV-UHFFFAOYSA-N
XLogP5.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

SC-57666
CID 443373
Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
2-Naphthyl-p-tolyl sulfone
CID 518736
4,4'-Bis((4-chlorophenyl)sulfonyl)-1,1'-biphenyl
CID 635646
1,3,5-Trimethyl-2-(4-methylphenyl)sulfonylbenzene
CID 272513
1-Methyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10403254
Di-2,4-xylyl sulfone
CID 78859
(4-Methylphenyl){3-[(4-methylphenyl)sulfonyl]propyl}dioxo-lambda~6~-sulfane
CID 1483198
1-(4-Fluorophenyl)-2-[4-(methylsulfonyl)phenyl]benzene
CID 9905412
1-Methylsulfanyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 9924251
4-[2-(4-Fluoro-2-methylphenyl)cyclopent-1-en-1-yl]phenyl methyl sulfone
CID 9945403

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-tritylsulfonylbenzene?
The IUPAC name of 1-methyl-4-tritylsulfonylbenzene (CID 4651719) is 1-methyl-4-tritylsulfonylbenzene.
What is the SMILES notation for 1-methyl-4-tritylsulfonylbenzene?
The canonical SMILES for 1-methyl-4-tritylsulfonylbenzene is Cc1ccc(S(=O)(=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-methyl-4-tritylsulfonylbenzene?
The InChIKey is DGPUSUIIDRLHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O2S/c1-21-17-19-25(20-18-21)29(27,28)26(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-20H,1H3.
What are the key properties of 1-methyl-4-tritylsulfonylbenzene?
1-methyl-4-tritylsulfonylbenzene has a molecular weight of 398.53 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-tritylsulfonylbenzene is sourced from PubChem (CID 4651719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).