methyl 3-[(2-methoxy-5-phenylphenyl)methylsulfonyl]benzoate

C22H20O5S — CID 157359654

IUPACmethyl 3-[(2-methoxy-5-phenylphenyl)methylsulfonyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Cc2cc(-c3ccccc3)ccc2OC)c1
InChIInChI=1S/C22H20O5S/c1-26-21-12-11-17(16-7-4-3-5-8-16)13-19(21)15-28(24,25)20-10-6-9-18(14-20)22(23)27-2/h3-14H,15H2,1-2H3
InChIKeyBIMICFDOICIWFE-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.12
Rot. Bonds6

About methyl 3-[(2-methoxy-5-phenylphenyl)methylsulfonyl]benzoate

methyl 3-[(2-methoxy-5-phenylphenyl)methylsulfonyl]benzoate (PubChem CID 157359654) has the molecular formula C22H20O5S and a molecular weight of 396.46 g/mol. Its IUPAC name is methyl 3-[(2-methoxy-5-phenylphenyl)methylsulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-methoxy-5-phenylphenyl)methylsulfonyl]benzoate
PubChem CID157359654
Molecular FormulaC22H20O5S
Molecular Weight396.46 g/mol
Exact Mass396.10
IUPAC Namemethyl 3-[(2-methoxy-5-phenylphenyl)methylsulfonyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Cc2cc(-c3ccccc3)ccc2OC)c1
InChIInChI=1S/C22H20O5S/c1-26-21-12-11-17(16-7-4-3-5-8-16)13-19(21)15-28(24,25)20-10-6-9-18(14-20)22(23)27-2/h3-14H,15H2,1-2H3
InChIKeyBIMICFDOICIWFE-UHFFFAOYSA-N
XLogP4.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(methoxymethylsulfonyl)benzoate
CID 170742316
methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate
CID 25171997
N-(benzenesulfonyl)-N-[(2-methoxy-5-phenylphenyl)methyl]benzenesulfonamide
CID 135064174
methyl 3-(2-methylpropylsulfonyl)benzoate
CID 118342719
methyl 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylate
CID 67107686
methyl 3-[2-(2-methoxyphenoxy)ethylsulfamoyl]benzoate
CID 100552162
methyl 3-(2,2,2-trifluoroethylsulfonyl)benzoate
CID 71932078
methyl 3-methylsulfonylbenzoate
CID 6432252
methyl 3-[[(4-phenylphenyl)sulfonylamino]methyl]benzoate
CID 68822710
methyl 4-methoxy-3-phenylbenzoate
CID 11010121
benzenesulfonyl chloride;methyl 2-amino-4-phenylbenzoate;methyl 2-(benzenesulfonylmethyl)-4-phenylbenzoate;methylphosphane
CID 158612627
methyl 3-(benzenesulfonamido)-4-methoxybenzoate
CID 3804370

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methoxy-5-phenylphenyl)methylsulfonyl]benzoate?
The IUPAC name of methyl 3-[(2-methoxy-5-phenylphenyl)methylsulfonyl]benzoate (CID 157359654) is methyl 3-[(2-methoxy-5-phenylphenyl)methylsulfonyl]benzoate.
What is the SMILES notation for methyl 3-[(2-methoxy-5-phenylphenyl)methylsulfonyl]benzoate?
The canonical SMILES for methyl 3-[(2-methoxy-5-phenylphenyl)methylsulfonyl]benzoate is COC(=O)c1cccc(S(=O)(=O)Cc2cc(-c3ccccc3)ccc2OC)c1.
What is the InChIKey of methyl 3-[(2-methoxy-5-phenylphenyl)methylsulfonyl]benzoate?
The InChIKey is BIMICFDOICIWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5S/c1-26-21-12-11-17(16-7-4-3-5-8-16)13-19(21)15-28(24,25)20-10-6-9-18(14-20)22(23)27-2/h3-14H,15H2,1-2H3.
What are the key properties of methyl 3-[(2-methoxy-5-phenylphenyl)methylsulfonyl]benzoate?
methyl 3-[(2-methoxy-5-phenylphenyl)methylsulfonyl]benzoate has a molecular weight of 396.46 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methoxy-5-phenylphenyl)methylsulfonyl]benzoate is sourced from PubChem (CID 157359654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).