1-methyl-3-[4-[(3-methylsulfonylphenyl)methylsulfonyl]phenyl]benzene

C21H20O4S2 — CID 58378906

IUPAC1-methyl-3-[4-[(3-methylsulfonylphenyl)methylsulfonyl]phenyl]benzene
SMILESCc1cccc(-c2ccc(S(=O)(=O)Cc3cccc(S(C)(=O)=O)c3)cc2)c1
InChIInChI=1S/C21H20O4S2/c1-16-5-3-7-19(13-16)18-9-11-20(12-10-18)27(24,25)15-17-6-4-8-21(14-17)26(2,22)23/h3-14H,15H2,1-2H3
InChIKeyPAVAFOJEXMLMRF-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.04
Rot. Bonds5

About 1-methyl-3-[4-[(3-methylsulfonylphenyl)methylsulfonyl]phenyl]benzene

1-methyl-3-[4-[(3-methylsulfonylphenyl)methylsulfonyl]phenyl]benzene (PubChem CID 58378906) has the molecular formula C21H20O4S2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-methyl-3-[4-[(3-methylsulfonylphenyl)methylsulfonyl]phenyl]benzene.

Molecular Properties

Compound Name1-methyl-3-[4-[(3-methylsulfonylphenyl)methylsulfonyl]phenyl]benzene
PubChem CID58378906
Molecular FormulaC21H20O4S2
Molecular Weight400.52 g/mol
Exact Mass400.08
IUPAC Name1-methyl-3-[4-[(3-methylsulfonylphenyl)methylsulfonyl]phenyl]benzene
SMILESCc1cccc(-c2ccc(S(=O)(=O)Cc3cccc(S(C)(=O)=O)c3)cc2)c1
InChIInChI=1S/C21H20O4S2/c1-16-5-3-7-19(13-16)18-9-11-20(12-10-18)27(24,25)15-17-6-4-8-21(14-17)26(2,22)23/h3-14H,15H2,1-2H3
InChIKeyPAVAFOJEXMLMRF-UHFFFAOYSA-N
XLogP4.04
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[(3-methylsulfonylphenyl)methylsulfonyl]phenyl]benzene?
The IUPAC name of 1-methyl-3-[4-[(3-methylsulfonylphenyl)methylsulfonyl]phenyl]benzene (CID 58378906) is 1-methyl-3-[4-[(3-methylsulfonylphenyl)methylsulfonyl]phenyl]benzene.
What is the SMILES notation for 1-methyl-3-[4-[(3-methylsulfonylphenyl)methylsulfonyl]phenyl]benzene?
The canonical SMILES for 1-methyl-3-[4-[(3-methylsulfonylphenyl)methylsulfonyl]phenyl]benzene is Cc1cccc(-c2ccc(S(=O)(=O)Cc3cccc(S(C)(=O)=O)c3)cc2)c1.
What is the InChIKey of 1-methyl-3-[4-[(3-methylsulfonylphenyl)methylsulfonyl]phenyl]benzene?
The InChIKey is PAVAFOJEXMLMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4S2/c1-16-5-3-7-19(13-16)18-9-11-20(12-10-18)27(24,25)15-17-6-4-8-21(14-17)26(2,22)23/h3-14H,15H2,1-2H3.
What are the key properties of 1-methyl-3-[4-[(3-methylsulfonylphenyl)methylsulfonyl]phenyl]benzene?
1-methyl-3-[4-[(3-methylsulfonylphenyl)methylsulfonyl]phenyl]benzene has a molecular weight of 400.52 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[(3-methylsulfonylphenyl)methylsulfonyl]phenyl]benzene is sourced from PubChem (CID 58378906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).