1-methyl-4-[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylbenzene

C16H16O4S2 — CID 5382440

IUPAC1-methyl-4-[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)/C=C/S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H16O4S2/c1-13-3-7-15(8-4-13)21(17,18)11-12-22(19,20)16-9-5-14(2)6-10-16/h3-12H,1-2H3/b12-11+
InChIKeyONVBDYWGWKUWMH-VAWYXSNFSA-N
MW336.43 g/mol
LogP3.02
Rot. Bonds4

About 1-methyl-4-[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylbenzene

1-methyl-4-[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylbenzene (PubChem CID 5382440) has the molecular formula C16H16O4S2 and a molecular weight of 336.43 g/mol. Its IUPAC name is 1-methyl-4-[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylbenzene
PubChem CID5382440
Molecular FormulaC16H16O4S2
Molecular Weight336.43 g/mol
Exact Mass336.05
IUPAC Name1-methyl-4-[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)/C=C/S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H16O4S2/c1-13-3-7-15(8-4-13)21(17,18)11-12-22(19,20)16-9-5-14(2)6-10-16/h3-12H,1-2H3/b12-11+
InChIKeyONVBDYWGWKUWMH-VAWYXSNFSA-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-[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylbenzene (CID 5382440) is 1-methyl-4-[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylbenzene is Cc1ccc(S(=O)(=O)/C=C/S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylbenzene?
The InChIKey is ONVBDYWGWKUWMH-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H16O4S2/c1-13-3-7-15(8-4-13)21(17,18)11-12-22(19,20)16-9-5-14(2)6-10-16/h3-12H,1-2H3/b12-11+.
What are the key properties of 1-methyl-4-[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylbenzene?
1-methyl-4-[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylbenzene 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-[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylbenzene is sourced from PubChem (CID 5382440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).