1-[bis(benzenesulfonyl)methylsulfonyl]-4-methylbenzene

C20H17O6S3- — CID 153470186

IUPAC1-[bis(benzenesulfonyl)methylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)[C-](S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H17O6S3/c1-16-12-14-19(15-13-16)29(25,26)20(27(21,22)17-8-4-2-5-9-17)28(23,24)18-10-6-3-7-11-18/h2-15H,1H3/q-1
InChIKeyOYNJXMKWGIHLPQ-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.16
Rot. Bonds6

About 1-[bis(benzenesulfonyl)methylsulfonyl]-4-methylbenzene

1-[bis(benzenesulfonyl)methylsulfonyl]-4-methylbenzene (PubChem CID 153470186) has the molecular formula C20H17O6S3- and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-[bis(benzenesulfonyl)methylsulfonyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[bis(benzenesulfonyl)methylsulfonyl]-4-methylbenzene
PubChem CID153470186
Molecular FormulaC20H17O6S3-
Molecular Weight449.55 g/mol
Exact Mass449.02
IUPAC Name1-[bis(benzenesulfonyl)methylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)[C-](S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H17O6S3/c1-16-12-14-19(15-13-16)29(25,26)20(27(21,22)17-8-4-2-5-9-17)28(23,24)18-10-6-3-7-11-18/h2-15H,1H3/q-1
InChIKeyOYNJXMKWGIHLPQ-UHFFFAOYSA-N
XLogP3.16
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[bis(benzenesulfonyl)methylsulfonyl]-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437
CID 172832432
CID 172832432
tris(4-methylphenyl)-phenyl-λ4-sulfane
CID 70223944
lithium propan-2-ylsulfonylbenzene
CID 11095399
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
benzenesulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium
CID 91335174
benzene;4-methylbenzenesulfonic acid
CID 22637252
[dimethyl(phenyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
CID 57250454
4-methyl-N-[oxo(diphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 12506494

Frequently Asked Questions

What is the IUPAC name of 1-[bis(benzenesulfonyl)methylsulfonyl]-4-methylbenzene?
The IUPAC name of 1-[bis(benzenesulfonyl)methylsulfonyl]-4-methylbenzene (CID 153470186) is 1-[bis(benzenesulfonyl)methylsulfonyl]-4-methylbenzene.
What is the SMILES notation for 1-[bis(benzenesulfonyl)methylsulfonyl]-4-methylbenzene?
The canonical SMILES for 1-[bis(benzenesulfonyl)methylsulfonyl]-4-methylbenzene is Cc1ccc(S(=O)(=O)[C-](S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[bis(benzenesulfonyl)methylsulfonyl]-4-methylbenzene?
The InChIKey is OYNJXMKWGIHLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17O6S3/c1-16-12-14-19(15-13-16)29(25,26)20(27(21,22)17-8-4-2-5-9-17)28(23,24)18-10-6-3-7-11-18/h2-15H,1H3/q-1.
What are the key properties of 1-[bis(benzenesulfonyl)methylsulfonyl]-4-methylbenzene?
1-[bis(benzenesulfonyl)methylsulfonyl]-4-methylbenzene has a molecular weight of 449.55 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(benzenesulfonyl)methylsulfonyl]-4-methylbenzene is sourced from PubChem (CID 153470186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).