1-methyl-4-[1-(4-methylphenyl)sulfonylethenylsulfonyl]benzene

C16H16O4S2 — CID 787551

IUPAC1-methyl-4-[1-(4-methylphenyl)sulfonylethenylsulfonyl]benzene
SMILESC=C(S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H16O4S2/c1-12-4-8-15(9-5-12)21(17,18)14(3)22(19,20)16-10-6-13(2)7-11-16/h4-11H,3H2,1-2H3
InChIKeyQCGKPQJLKWLFMF-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.02
Rot. Bonds4

About 1-methyl-4-[1-(4-methylphenyl)sulfonylethenylsulfonyl]benzene

1-methyl-4-[1-(4-methylphenyl)sulfonylethenylsulfonyl]benzene (PubChem CID 787551) has the molecular formula C16H16O4S2 and a molecular weight of 336.43 g/mol. Its IUPAC name is 1-methyl-4-[1-(4-methylphenyl)sulfonylethenylsulfonyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[1-(4-methylphenyl)sulfonylethenylsulfonyl]benzene
PubChem CID787551
Molecular FormulaC16H16O4S2
Molecular Weight336.43 g/mol
Exact Mass336.05
IUPAC Name1-methyl-4-[1-(4-methylphenyl)sulfonylethenylsulfonyl]benzene
SMILESC=C(S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H16O4S2/c1-12-4-8-15(9-5-12)21(17,18)14(3)22(19,20)16-10-6-13(2)7-11-16/h4-11H,3H2,1-2H3
InChIKeyQCGKPQJLKWLFMF-UHFFFAOYSA-N
XLogP3.02
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-(4-methylphenyl)sulfonylethenylsulfonyl]benzene?
The IUPAC name of 1-methyl-4-[1-(4-methylphenyl)sulfonylethenylsulfonyl]benzene (CID 787551) is 1-methyl-4-[1-(4-methylphenyl)sulfonylethenylsulfonyl]benzene.
What is the SMILES notation for 1-methyl-4-[1-(4-methylphenyl)sulfonylethenylsulfonyl]benzene?
The canonical SMILES for 1-methyl-4-[1-(4-methylphenyl)sulfonylethenylsulfonyl]benzene is C=C(S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[1-(4-methylphenyl)sulfonylethenylsulfonyl]benzene?
The InChIKey is QCGKPQJLKWLFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S2/c1-12-4-8-15(9-5-12)21(17,18)14(3)22(19,20)16-10-6-13(2)7-11-16/h4-11H,3H2,1-2H3.
What are the key properties of 1-methyl-4-[1-(4-methylphenyl)sulfonylethenylsulfonyl]benzene?
1-methyl-4-[1-(4-methylphenyl)sulfonylethenylsulfonyl]benzene has a molecular weight of 336.43 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-(4-methylphenyl)sulfonylethenylsulfonyl]benzene is sourced from PubChem (CID 787551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).