1-(benzenesulfonyl)-4-methylsulfonylbenzene

C13H12O4S2 — CID 13498252

IUPAC1-(benzenesulfonyl)-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C13H12O4S2/c1-18(14,15)11-7-9-13(10-8-11)19(16,17)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyPTVRNUYHPXGXQL-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.92
Rot. Bonds3

About 1-(benzenesulfonyl)-4-methylsulfonylbenzene

1-(benzenesulfonyl)-4-methylsulfonylbenzene (PubChem CID 13498252) has the molecular formula C13H12O4S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-methylsulfonylbenzene
PubChem CID13498252
Molecular FormulaC13H12O4S2
Molecular Weight296.37 g/mol
Exact Mass296.02
IUPAC Name1-(benzenesulfonyl)-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C13H12O4S2/c1-18(14,15)11-7-9-13(10-8-11)19(16,17)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyPTVRNUYHPXGXQL-UHFFFAOYSA-N
XLogP1.92
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methane;methylsulfonylbenzene;4-methylsulfonylphenol
CID 161395670
benzenesulfonylbenzene;ethane;methanol
CID 123145310
benzene;benzenesulfonylbenzene;ethane;methoxymethane;methylsulfonylmethane
CID 157418553
carbonofluoridic acid;methylsulfonylbenzene
CID 174721962
benzene;benzenesulfonylbenzene;ethane;methoxymethane
CID 158977372
ethane;5-methyl-1-methylsulfonylcyclodeca-1,3,5,7,9-pentaene
CID 143718879
benzenesulfonylbenzene;formonitrile
CID 174749173
1,3,5-tris(benzenesulfonyl)benzene
CID 11027467
4-(benzenesulfonyl)benzenesulfonyl bromide
CID 22438381
1-(benzenesulfonyl)-4-ethylbenzene
CID 578693
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437
N-[2-(benzenesulfonamido)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 166199176

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-methylsulfonylbenzene?
The IUPAC name of 1-(benzenesulfonyl)-4-methylsulfonylbenzene (CID 13498252) is 1-(benzenesulfonyl)-4-methylsulfonylbenzene.
What is the SMILES notation for 1-(benzenesulfonyl)-4-methylsulfonylbenzene?
The canonical SMILES for 1-(benzenesulfonyl)-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-methylsulfonylbenzene?
The InChIKey is PTVRNUYHPXGXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S2/c1-18(14,15)11-7-9-13(10-8-11)19(16,17)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of 1-(benzenesulfonyl)-4-methylsulfonylbenzene?
1-(benzenesulfonyl)-4-methylsulfonylbenzene has a molecular weight of 296.37 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-methylsulfonylbenzene is sourced from PubChem (CID 13498252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).