1-[(E,1R)-1,3-diphenylprop-2-enyl]sulfonyl-4-methylbenzene

C44H40O4S2 — CID 139110053

IUPAC1-[(E,1R)-1,3-diphenylprop-2-enyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)[C@H](/C=C/c2ccccc2)c2ccccc2)cc1.Cc1ccc(S(=O)(=O)[C@H](/C=C/c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C22H20O2S/c2*1-18-12-15-21(16-13-18)25(23,24)22(20-10-6-3-7-11-20)17-14-19-8-4-2-5-9-19/h2*2-17,22H,1H3/b2*17-14+/t2*22-/m11/s1
InChIKeyKASNPULSVBWSMD-QWPHSHQNSA-N
MW696.93 g/mol
LogP10.45
Rot. Bonds10

About 1-[(E,1R)-1,3-diphenylprop-2-enyl]sulfonyl-4-methylbenzene

1-[(E,1R)-1,3-diphenylprop-2-enyl]sulfonyl-4-methylbenzene (PubChem CID 139110053) has the molecular formula C44H40O4S2 and a molecular weight of 696.93 g/mol. Its IUPAC name is 1-[(E,1R)-1,3-diphenylprop-2-enyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(E,1R)-1,3-diphenylprop-2-enyl]sulfonyl-4-methylbenzene
PubChem CID139110053
Molecular FormulaC44H40O4S2
Molecular Weight696.93 g/mol
Exact Mass696.24
IUPAC Name1-[(E,1R)-1,3-diphenylprop-2-enyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)[C@H](/C=C/c2ccccc2)c2ccccc2)cc1.Cc1ccc(S(=O)(=O)[C@H](/C=C/c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C22H20O2S/c2*1-18-12-15-21(16-13-18)25(23,24)22(20-10-6-3-7-11-20)17-14-19-8-4-2-5-9-19/h2*2-17,22H,1H3/b2*17-14+/t2*22-/m11/s1
InChIKeyKASNPULSVBWSMD-QWPHSHQNSA-N
XLogP10.45
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.93
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(E,1R)-1,3-diphenylprop-2-enyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(E,1R)-1,3-diphenylprop-2-enyl]sulfonyl-4-methylbenzene (CID 139110053) is 1-[(E,1R)-1,3-diphenylprop-2-enyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(E,1R)-1,3-diphenylprop-2-enyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(E,1R)-1,3-diphenylprop-2-enyl]sulfonyl-4-methylbenzene is Cc1ccc(S(=O)(=O)[C@H](/C=C/c2ccccc2)c2ccccc2)cc1.Cc1ccc(S(=O)(=O)[C@H](/C=C/c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[(E,1R)-1,3-diphenylprop-2-enyl]sulfonyl-4-methylbenzene?
The InChIKey is KASNPULSVBWSMD-QWPHSHQNSA-N. The full InChI is InChI=1S/2C22H20O2S/c2*1-18-12-15-21(16-13-18)25(23,24)22(20-10-6-3-7-11-20)17-14-19-8-4-2-5-9-19/h2*2-17,22H,1H3/b2*17-14+/t2*22-/m11/s1.
What are the key properties of 1-[(E,1R)-1,3-diphenylprop-2-enyl]sulfonyl-4-methylbenzene?
1-[(E,1R)-1,3-diphenylprop-2-enyl]sulfonyl-4-methylbenzene has a molecular weight of 696.93 g/mol, XLogP of 10.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E,1R)-1,3-diphenylprop-2-enyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 139110053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).