methyl 4-[[4-(benzenesulfonylmethyl)-2-(2-phenylethyl)phenoxy]methyl]benzoate

C30H28O5S — CID 57218659

IUPACmethyl 4-[[4-(benzenesulfonylmethyl)-2-(2-phenylethyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(CS(=O)(=O)c3ccccc3)cc2CCc2ccccc2)cc1
InChIInChI=1S/C30H28O5S/c1-34-30(31)26-16-13-24(14-17-26)21-35-29-19-15-25(22-36(32,33)28-10-6-3-7-11-28)20-27(29)18-12-23-8-4-2-5-9-23/h2-11,13-17,19-20H,12,18,21-22H2,1H3
InChIKeyIQBIBNWGXOZANB-UHFFFAOYSA-N
MW500.62 g/mol
LogP5.81
Rot. Bonds10

About methyl 4-[[4-(benzenesulfonylmethyl)-2-(2-phenylethyl)phenoxy]methyl]benzoate

methyl 4-[[4-(benzenesulfonylmethyl)-2-(2-phenylethyl)phenoxy]methyl]benzoate (PubChem CID 57218659) has the molecular formula C30H28O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is methyl 4-[[4-(benzenesulfonylmethyl)-2-(2-phenylethyl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(benzenesulfonylmethyl)-2-(2-phenylethyl)phenoxy]methyl]benzoate
PubChem CID57218659
Molecular FormulaC30H28O5S
Molecular Weight500.62 g/mol
Exact Mass500.17
IUPAC Namemethyl 4-[[4-(benzenesulfonylmethyl)-2-(2-phenylethyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(CS(=O)(=O)c3ccccc3)cc2CCc2ccccc2)cc1
InChIInChI=1S/C30H28O5S/c1-34-30(31)26-16-13-24(14-17-26)21-35-29-19-15-25(22-36(32,33)28-10-6-3-7-11-28)20-27(29)18-12-23-8-4-2-5-9-23/h2-11,13-17,19-20H,12,18,21-22H2,1H3
InChIKeyIQBIBNWGXOZANB-UHFFFAOYSA-N
XLogP5.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-(benzenesulfonylmethyl)-2-(2-phenylethyl)phenoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate
CID 18974083
methyl 3-hydroxy-4-[2-(2-phenylmethoxyphenyl)ethyl]benzoate
CID 18973865
methyl 5-methyl-6-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxylate
CID 18974010
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxyphenyl]ethyl]benzoate
CID 171933762
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
methyl 4-[(2-phenylmethoxyphenyl)carbamoyl]benzoate
CID 17178291
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
1-[4-[2-[[4-acetyl-2-(benzenesulfonylmethyl)phenoxy]methyl]prop-2-enoxy]-3-(benzenesulfonylmethyl)phenyl]ethanone
CID 11239076
methyl 6-fluoro-5-phenylmethoxypyridine-3-carboxylate
CID 164892253

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(benzenesulfonylmethyl)-2-(2-phenylethyl)phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(benzenesulfonylmethyl)-2-(2-phenylethyl)phenoxy]methyl]benzoate (CID 57218659) is methyl 4-[[4-(benzenesulfonylmethyl)-2-(2-phenylethyl)phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(benzenesulfonylmethyl)-2-(2-phenylethyl)phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(benzenesulfonylmethyl)-2-(2-phenylethyl)phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(CS(=O)(=O)c3ccccc3)cc2CCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[[4-(benzenesulfonylmethyl)-2-(2-phenylethyl)phenoxy]methyl]benzoate?
The InChIKey is IQBIBNWGXOZANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O5S/c1-34-30(31)26-16-13-24(14-17-26)21-35-29-19-15-25(22-36(32,33)28-10-6-3-7-11-28)20-27(29)18-12-23-8-4-2-5-9-23/h2-11,13-17,19-20H,12,18,21-22H2,1H3.
What are the key properties of methyl 4-[[4-(benzenesulfonylmethyl)-2-(2-phenylethyl)phenoxy]methyl]benzoate?
methyl 4-[[4-(benzenesulfonylmethyl)-2-(2-phenylethyl)phenoxy]methyl]benzoate has a molecular weight of 500.62 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(benzenesulfonylmethyl)-2-(2-phenylethyl)phenoxy]methyl]benzoate is sourced from PubChem (CID 57218659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).