3-(4-methylphenyl)sulfonyl-5-[2-[4-(4-methylphenyl)sulfonyl-5-phenyl-3H-furan-2-ylidene]ethenyl]-2-phenylfuran

C36H28O6S2 — CID 146164046

IUPAC3-(4-methylphenyl)sulfonyl-5-[2-[4-(4-methylphenyl)sulfonyl-5-phenyl-3H-furan-2-ylidene]ethenyl]-2-phenylfuran
SMILESCc1ccc(S(=O)(=O)C2=C(c3ccccc3)OC(=C=Cc3cc(S(=O)(=O)c4ccc(C)cc4)c(-c4ccccc4)o3)C2)cc1
InChIInChI=1S/C36H28O6S2/c1-25-13-19-31(20-14-25)43(37,38)33-23-29(41-35(33)27-9-5-3-6-10-27)17-18-30-24-34(36(42-30)28-11-7-4-8-12-28)44(39,40)32-21-15-26(2)16-22-32/h3-17,19-23H,24H2,1-2H3
InChIKeyMZBXPMIKGVWCLJ-UHFFFAOYSA-N
MW620.75 g/mol
LogP8.16
Rot. Bonds7

About 3-(4-methylphenyl)sulfonyl-5-[2-[4-(4-methylphenyl)sulfonyl-5-phenyl-3H-furan-2-ylidene]ethenyl]-2-phenylfuran

3-(4-methylphenyl)sulfonyl-5-[2-[4-(4-methylphenyl)sulfonyl-5-phenyl-3H-furan-2-ylidene]ethenyl]-2-phenylfuran (PubChem CID 146164046) has the molecular formula C36H28O6S2 and a molecular weight of 620.75 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-5-[2-[4-(4-methylphenyl)sulfonyl-5-phenyl-3H-furan-2-ylidene]ethenyl]-2-phenylfuran.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-5-[2-[4-(4-methylphenyl)sulfonyl-5-phenyl-3H-furan-2-ylidene]ethenyl]-2-phenylfuran
PubChem CID146164046
Molecular FormulaC36H28O6S2
Molecular Weight620.75 g/mol
Exact Mass620.13
IUPAC Name3-(4-methylphenyl)sulfonyl-5-[2-[4-(4-methylphenyl)sulfonyl-5-phenyl-3H-furan-2-ylidene]ethenyl]-2-phenylfuran
SMILESCc1ccc(S(=O)(=O)C2=C(c3ccccc3)OC(=C=Cc3cc(S(=O)(=O)c4ccc(C)cc4)c(-c4ccccc4)o3)C2)cc1
InChIInChI=1S/C36H28O6S2/c1-25-13-19-31(20-14-25)43(37,38)33-23-29(41-35(33)27-9-5-3-6-10-27)17-18-30-24-34(36(42-30)28-11-7-4-8-12-28)44(39,40)32-21-15-26(2)16-22-32/h3-17,19-23H,24H2,1-2H3
InChIKeyMZBXPMIKGVWCLJ-UHFFFAOYSA-N
XLogP8.16
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-5-[2-[4-(4-methylphenyl)sulfonyl-5-phenyl-3H-furan-2-ylidene]ethenyl]-2-phenylfuran?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-5-[2-[4-(4-methylphenyl)sulfonyl-5-phenyl-3H-furan-2-ylidene]ethenyl]-2-phenylfuran (CID 146164046) is 3-(4-methylphenyl)sulfonyl-5-[2-[4-(4-methylphenyl)sulfonyl-5-phenyl-3H-furan-2-ylidene]ethenyl]-2-phenylfuran.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-5-[2-[4-(4-methylphenyl)sulfonyl-5-phenyl-3H-furan-2-ylidene]ethenyl]-2-phenylfuran?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-5-[2-[4-(4-methylphenyl)sulfonyl-5-phenyl-3H-furan-2-ylidene]ethenyl]-2-phenylfuran is Cc1ccc(S(=O)(=O)C2=C(c3ccccc3)OC(=C=Cc3cc(S(=O)(=O)c4ccc(C)cc4)c(-c4ccccc4)o3)C2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-5-[2-[4-(4-methylphenyl)sulfonyl-5-phenyl-3H-furan-2-ylidene]ethenyl]-2-phenylfuran?
The InChIKey is MZBXPMIKGVWCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28O6S2/c1-25-13-19-31(20-14-25)43(37,38)33-23-29(41-35(33)27-9-5-3-6-10-27)17-18-30-24-34(36(42-30)28-11-7-4-8-12-28)44(39,40)32-21-15-26(2)16-22-32/h3-17,19-23H,24H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-5-[2-[4-(4-methylphenyl)sulfonyl-5-phenyl-3H-furan-2-ylidene]ethenyl]-2-phenylfuran?
3-(4-methylphenyl)sulfonyl-5-[2-[4-(4-methylphenyl)sulfonyl-5-phenyl-3H-furan-2-ylidene]ethenyl]-2-phenylfuran has a molecular weight of 620.75 g/mol, XLogP of 8.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-5-[2-[4-(4-methylphenyl)sulfonyl-5-phenyl-3H-furan-2-ylidene]ethenyl]-2-phenylfuran is sourced from PubChem (CID 146164046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).