[5-(3-methylsulfonylphenyl)-1-benzofuran-2-yl]-[4-(3-methylsulfonylphenyl)phenyl]methanone

C29H22O6S2 — CID 71522087

IUPAC[5-(3-methylsulfonylphenyl)-1-benzofuran-2-yl]-[4-(3-methylsulfonylphenyl)phenyl]methanone
SMILESCS(=O)(=O)c1cccc(-c2ccc(C(=O)c3cc4cc(-c5cccc(S(C)(=O)=O)c5)ccc4o3)cc2)c1
InChIInChI=1S/C29H22O6S2/c1-36(31,32)25-7-3-5-21(16-25)19-9-11-20(12-10-19)29(30)28-18-24-15-23(13-14-27(24)35-28)22-6-4-8-26(17-22)37(2,33)34/h3-18H,1-2H3
InChIKeyMZZGBDOWPXVVCW-UHFFFAOYSA-N
MW530.62 g/mol
LogP5.80
Rot. Bonds6

About [5-(3-methylsulfonylphenyl)-1-benzofuran-2-yl]-[4-(3-methylsulfonylphenyl)phenyl]methanone

[5-(3-methylsulfonylphenyl)-1-benzofuran-2-yl]-[4-(3-methylsulfonylphenyl)phenyl]methanone (PubChem CID 71522087) has the molecular formula C29H22O6S2 and a molecular weight of 530.62 g/mol. Its IUPAC name is [5-(3-methylsulfonylphenyl)-1-benzofuran-2-yl]-[4-(3-methylsulfonylphenyl)phenyl]methanone.

Molecular Properties

Compound Name[5-(3-methylsulfonylphenyl)-1-benzofuran-2-yl]-[4-(3-methylsulfonylphenyl)phenyl]methanone
PubChem CID71522087
Molecular FormulaC29H22O6S2
Molecular Weight530.62 g/mol
Exact Mass530.09
IUPAC Name[5-(3-methylsulfonylphenyl)-1-benzofuran-2-yl]-[4-(3-methylsulfonylphenyl)phenyl]methanone
SMILESCS(=O)(=O)c1cccc(-c2ccc(C(=O)c3cc4cc(-c5cccc(S(C)(=O)=O)c5)ccc4o3)cc2)c1
InChIInChI=1S/C29H22O6S2/c1-36(31,32)25-7-3-5-21(16-25)19-9-11-20(12-10-19)29(30)28-18-24-15-23(13-14-27(24)35-28)22-6-4-8-26(17-22)37(2,33)34/h3-18H,1-2H3
InChIKeyMZZGBDOWPXVVCW-UHFFFAOYSA-N
XLogP5.80
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(3-methylsulfonylphenyl)-1-benzofuran-2-yl]-[4-(3-methylsulfonylphenyl)phenyl]methanone?
The IUPAC name of [5-(3-methylsulfonylphenyl)-1-benzofuran-2-yl]-[4-(3-methylsulfonylphenyl)phenyl]methanone (CID 71522087) is [5-(3-methylsulfonylphenyl)-1-benzofuran-2-yl]-[4-(3-methylsulfonylphenyl)phenyl]methanone.
What is the SMILES notation for [5-(3-methylsulfonylphenyl)-1-benzofuran-2-yl]-[4-(3-methylsulfonylphenyl)phenyl]methanone?
The canonical SMILES for [5-(3-methylsulfonylphenyl)-1-benzofuran-2-yl]-[4-(3-methylsulfonylphenyl)phenyl]methanone is CS(=O)(=O)c1cccc(-c2ccc(C(=O)c3cc4cc(-c5cccc(S(C)(=O)=O)c5)ccc4o3)cc2)c1.
What is the InChIKey of [5-(3-methylsulfonylphenyl)-1-benzofuran-2-yl]-[4-(3-methylsulfonylphenyl)phenyl]methanone?
The InChIKey is MZZGBDOWPXVVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O6S2/c1-36(31,32)25-7-3-5-21(16-25)19-9-11-20(12-10-19)29(30)28-18-24-15-23(13-14-27(24)35-28)22-6-4-8-26(17-22)37(2,33)34/h3-18H,1-2H3.
What are the key properties of [5-(3-methylsulfonylphenyl)-1-benzofuran-2-yl]-[4-(3-methylsulfonylphenyl)phenyl]methanone?
[5-(3-methylsulfonylphenyl)-1-benzofuran-2-yl]-[4-(3-methylsulfonylphenyl)phenyl]methanone has a molecular weight of 530.62 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylsulfonylphenyl)-1-benzofuran-2-yl]-[4-(3-methylsulfonylphenyl)phenyl]methanone is sourced from PubChem (CID 71522087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).