1-[benzenesulfonyl(phenyl)methyl]-2,4,5-trimethoxybenzene

C22H22O5S — CID 102400755

IUPAC1-[benzenesulfonyl(phenyl)methyl]-2,4,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C(c2ccccc2)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C22H22O5S/c1-25-19-15-21(27-3)20(26-2)14-18(19)22(16-10-6-4-7-11-16)28(23,24)17-12-8-5-9-13-17/h4-15,22H,1-3H3
InChIKeyZJWIEMYBSMEEHB-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.28
Rot. Bonds7

About 1-[benzenesulfonyl(phenyl)methyl]-2,4,5-trimethoxybenzene

1-[benzenesulfonyl(phenyl)methyl]-2,4,5-trimethoxybenzene (PubChem CID 102400755) has the molecular formula C22H22O5S and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-[benzenesulfonyl(phenyl)methyl]-2,4,5-trimethoxybenzene.

Molecular Properties

Compound Name1-[benzenesulfonyl(phenyl)methyl]-2,4,5-trimethoxybenzene
PubChem CID102400755
Molecular FormulaC22H22O5S
Molecular Weight398.48 g/mol
Exact Mass398.12
IUPAC Name1-[benzenesulfonyl(phenyl)methyl]-2,4,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C(c2ccccc2)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C22H22O5S/c1-25-19-15-21(27-3)20(26-2)14-18(19)22(16-10-6-4-7-11-16)28(23,24)17-12-8-5-9-13-17/h4-15,22H,1-3H3
InChIKeyZJWIEMYBSMEEHB-UHFFFAOYSA-N
XLogP4.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[benzenesulfonyl(phenyl)methyl]-2,4,5-trimethoxybenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[benzenesulfonyl(phenyl)methyl]-2,4,5-trimethoxybenzene?
The IUPAC name of 1-[benzenesulfonyl(phenyl)methyl]-2,4,5-trimethoxybenzene (CID 102400755) is 1-[benzenesulfonyl(phenyl)methyl]-2,4,5-trimethoxybenzene.
What is the SMILES notation for 1-[benzenesulfonyl(phenyl)methyl]-2,4,5-trimethoxybenzene?
The canonical SMILES for 1-[benzenesulfonyl(phenyl)methyl]-2,4,5-trimethoxybenzene is COc1cc(OC)c(C(c2ccccc2)S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of 1-[benzenesulfonyl(phenyl)methyl]-2,4,5-trimethoxybenzene?
The InChIKey is ZJWIEMYBSMEEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5S/c1-25-19-15-21(27-3)20(26-2)14-18(19)22(16-10-6-4-7-11-16)28(23,24)17-12-8-5-9-13-17/h4-15,22H,1-3H3.
What are the key properties of 1-[benzenesulfonyl(phenyl)methyl]-2,4,5-trimethoxybenzene?
1-[benzenesulfonyl(phenyl)methyl]-2,4,5-trimethoxybenzene has a molecular weight of 398.48 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzenesulfonyl(phenyl)methyl]-2,4,5-trimethoxybenzene is sourced from PubChem (CID 102400755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).