5-methylsulfonyl-2,3-diphenyl-1-benzofuran

C42H32O6S2 — CID 139047551

IUPAC5-methylsulfonyl-2,3-diphenyl-1-benzofuran
SMILESCS(=O)(=O)c1ccc2oc(-c3ccccc3)c(-c3ccccc3)c2c1.CS(=O)(=O)c1ccc2oc(-c3ccccc3)c(-c3ccccc3)c2c1
InChIInChI=1S/2C21H16O3S/c2*1-25(22,23)17-12-13-19-18(14-17)20(15-8-4-2-5-9-15)21(24-19)16-10-6-3-7-11-16/h2*2-14H,1H3
InChIKeyPRQOCACJECHSBB-UHFFFAOYSA-N
MW696.85 g/mol
LogP10.34
Rot. Bonds6

About 5-methylsulfonyl-2,3-diphenyl-1-benzofuran

5-methylsulfonyl-2,3-diphenyl-1-benzofuran (PubChem CID 139047551) has the molecular formula C42H32O6S2 and a molecular weight of 696.85 g/mol. Its IUPAC name is 5-methylsulfonyl-2,3-diphenyl-1-benzofuran.

Molecular Properties

Compound Name5-methylsulfonyl-2,3-diphenyl-1-benzofuran
PubChem CID139047551
Molecular FormulaC42H32O6S2
Molecular Weight696.85 g/mol
Exact Mass696.16
IUPAC Name5-methylsulfonyl-2,3-diphenyl-1-benzofuran
SMILESCS(=O)(=O)c1ccc2oc(-c3ccccc3)c(-c3ccccc3)c2c1.CS(=O)(=O)c1ccc2oc(-c3ccccc3)c(-c3ccccc3)c2c1
InChIInChI=1S/2C21H16O3S/c2*1-25(22,23)17-12-13-19-18(14-17)20(15-8-4-2-5-9-15)21(24-19)16-10-6-3-7-11-16/h2*2-14H,1H3
InChIKeyPRQOCACJECHSBB-UHFFFAOYSA-N
XLogP10.34
TPSA94.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-methylsulfonyl-2,3-diphenyl-1-benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Fluorophenyl)-3-(4-methylsulfonylphenyl)-1-benzofuran
CID 155536520
3-(3-Fluoro-4-methoxy-phenyl)-2-(4-methanesulfonyl-phenyl)-benzofuran
CID 44316044
3-(4-Fluoro-phenyl)-2-(4-methanesulfonyl-phenyl)-benzofuran
CID 44316046
3-(4-Methylsulfonylphenyl)-2-phenyl-1-benzofuran
CID 15337395
2-(1-Benzofuran-2-ylsulfinyl)-1-benzofuran
CID 134849269
[5-(3-Methylsulfonylphenyl)-1-benzofuran-2-yl]-[4-(3-methylsulfonylphenyl)phenyl]methanone
CID 71522087
5-(Benzenesulfonyl)-2-(4-fluorophenyl)-1-benzofuran
CID 11617280
2-(2-Fluorophenyl)-3-(4-methoxyphenylsulfonyl)benzofuran
CID 22768834
3-(4-Methoxyphenylsulfonyl)-2-(3-trifluoromethylbenzyl)benzofuran
CID 22768889
3-(4-Fluorophenyl)-2-(4-methoxyphenyl)sulfinyl-1-benzofuran
CID 101478989
4,6-Bis[(4-fluorophenyl)sulfonyl]dibenzofuran
CID 148774482
Dibenzofuran-2-yl(dimethyl)sulfanium;trifluoromethanesulfonate
CID 175896188

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2,3-diphenyl-1-benzofuran?
The IUPAC name of 5-methylsulfonyl-2,3-diphenyl-1-benzofuran (CID 139047551) is 5-methylsulfonyl-2,3-diphenyl-1-benzofuran.
What is the SMILES notation for 5-methylsulfonyl-2,3-diphenyl-1-benzofuran?
The canonical SMILES for 5-methylsulfonyl-2,3-diphenyl-1-benzofuran is CS(=O)(=O)c1ccc2oc(-c3ccccc3)c(-c3ccccc3)c2c1.CS(=O)(=O)c1ccc2oc(-c3ccccc3)c(-c3ccccc3)c2c1.
What is the InChIKey of 5-methylsulfonyl-2,3-diphenyl-1-benzofuran?
The InChIKey is PRQOCACJECHSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H16O3S/c2*1-25(22,23)17-12-13-19-18(14-17)20(15-8-4-2-5-9-15)21(24-19)16-10-6-3-7-11-16/h2*2-14H,1H3.
What are the key properties of 5-methylsulfonyl-2,3-diphenyl-1-benzofuran?
5-methylsulfonyl-2,3-diphenyl-1-benzofuran has a molecular weight of 696.85 g/mol, XLogP of 10.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2,3-diphenyl-1-benzofuran is sourced from PubChem (CID 139047551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).