1-methyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]sulfonylbenzene

C17H18O4S2 — CID 997348

IUPAC1-methyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)/C=C/CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H18O4S2/c1-14-4-8-16(9-5-14)22(18,19)12-3-13-23(20,21)17-10-6-15(2)7-11-17/h3-12H,13H2,1-2H3/b12-3+
InChIKeyPLQGRXWIAWIVKN-KGVSQERTSA-N
MW350.46 g/mol
LogP3.06
Rot. Bonds5

About 1-methyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]sulfonylbenzene

1-methyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]sulfonylbenzene (PubChem CID 997348) has the molecular formula C17H18O4S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-methyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]sulfonylbenzene
PubChem CID997348
Molecular FormulaC17H18O4S2
Molecular Weight350.46 g/mol
Exact Mass350.06
IUPAC Name1-methyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)/C=C/CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H18O4S2/c1-14-4-8-16(9-5-14)22(18,19)12-3-13-23(20,21)17-10-6-15(2)7-11-17/h3-12H,13H2,1-2H3/b12-3+
InChIKeyPLQGRXWIAWIVKN-KGVSQERTSA-N
XLogP3.06
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.06
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)-3-(4-methylphenyl)sulfonylprop-2-enyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]sulfonylbenzene (CID 997348) is 1-methyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]sulfonylbenzene is Cc1ccc(S(=O)(=O)/C=C/CS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]sulfonylbenzene?
The InChIKey is PLQGRXWIAWIVKN-KGVSQERTSA-N. The full InChI is InChI=1S/C17H18O4S2/c1-14-4-8-16(9-5-14)22(18,19)12-3-13-23(20,21)17-10-6-15(2)7-11-17/h3-12H,13H2,1-2H3/b12-3+.
What are the key properties of 1-methyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]sulfonylbenzene?
1-methyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]sulfonylbenzene has a molecular weight of 350.46 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]sulfonylbenzene is sourced from PubChem (CID 997348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).