[2-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]-phenylmethanone

C23H18O4S — CID 139050102

IUPAC[2-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)Cc2oc3ccccc3c2C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H18O4S/c1-16-11-13-18(14-12-16)28(25,26)15-21-22(19-9-5-6-10-20(19)27-21)23(24)17-7-3-2-4-8-17/h2-14H,15H2,1H3
InChIKeyOCGZNGJAHOMLSN-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.95
Rot. Bonds5

About [2-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]-phenylmethanone

[2-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]-phenylmethanone (PubChem CID 139050102) has the molecular formula C23H18O4S and a molecular weight of 390.46 g/mol. Its IUPAC name is [2-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]-phenylmethanone
PubChem CID139050102
Molecular FormulaC23H18O4S
Molecular Weight390.46 g/mol
Exact Mass390.09
IUPAC Name[2-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)Cc2oc3ccccc3c2C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H18O4S/c1-16-11-13-18(14-12-16)28(25,26)15-21-22(19-9-5-6-10-20(19)27-21)23(24)17-7-3-2-4-8-17/h2-14H,15H2,1H3
InChIKeyOCGZNGJAHOMLSN-UHFFFAOYSA-N
XLogP4.95
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid
CID 55054104
[2-(3-bromopropyl)-1-benzofuran-3-yl]-phenylmethanone
CID 11645865
2-[(4-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid
CID 43477654
methyl 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-carboxylate
CID 157318510
ethane;3-[3-(4-hydroxybenzoyl)-1-benzofuran-2-yl]-2,2-dimethylpropanoic acid
CID 142253801
1-[(4-methylphenyl)sulfonylmethyl]-2-[(E)-2-phenylethenyl]benzene
CID 10882589
N'-[3-(benzenesulfonylmethyl)benzoyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 55789468
3-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzofuran-2-carboxamide
CID 43980597
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
N-benzyl-5-[(4-methylphenyl)sulfonylmethyl]furan-2-carboxamide
CID 20859579

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]-phenylmethanone?
The IUPAC name of [2-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]-phenylmethanone (CID 139050102) is [2-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]-phenylmethanone.
What is the SMILES notation for [2-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]-phenylmethanone?
The canonical SMILES for [2-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)Cc2oc3ccccc3c2C(=O)c2ccccc2)cc1.
What is the InChIKey of [2-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]-phenylmethanone?
The InChIKey is OCGZNGJAHOMLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4S/c1-16-11-13-18(14-12-16)28(25,26)15-21-22(19-9-5-6-10-20(19)27-21)23(24)17-7-3-2-4-8-17/h2-14H,15H2,1H3.
What are the key properties of [2-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]-phenylmethanone?
[2-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]-phenylmethanone has a molecular weight of 390.46 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]-phenylmethanone is sourced from PubChem (CID 139050102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).