methyl 3-methylsulfonyl-4-(4-phenylmethoxyphenoxy)benzoate

C22H20O6S — CID 23359363

IUPACmethyl 3-methylsulfonyl-4-(4-phenylmethoxyphenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(OCc3ccccc3)cc2)c(S(C)(=O)=O)c1
InChIInChI=1S/C22H20O6S/c1-26-22(23)17-8-13-20(21(14-17)29(2,24)25)28-19-11-9-18(10-12-19)27-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3
InChIKeyFZPPCUAAPKMFGQ-UHFFFAOYSA-N
MW412.46 g/mol
LogP4.25
Rot. Bonds7

About methyl 3-methylsulfonyl-4-(4-phenylmethoxyphenoxy)benzoate

methyl 3-methylsulfonyl-4-(4-phenylmethoxyphenoxy)benzoate (PubChem CID 23359363) has the molecular formula C22H20O6S and a molecular weight of 412.46 g/mol. Its IUPAC name is methyl 3-methylsulfonyl-4-(4-phenylmethoxyphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-methylsulfonyl-4-(4-phenylmethoxyphenoxy)benzoate
PubChem CID23359363
Molecular FormulaC22H20O6S
Molecular Weight412.46 g/mol
Exact Mass412.10
IUPAC Namemethyl 3-methylsulfonyl-4-(4-phenylmethoxyphenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(OCc3ccccc3)cc2)c(S(C)(=O)=O)c1
InChIInChI=1S/C22H20O6S/c1-26-22(23)17-8-13-20(21(14-17)29(2,24)25)28-19-11-9-18(10-12-19)27-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3
InChIKeyFZPPCUAAPKMFGQ-UHFFFAOYSA-N
XLogP4.25
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]-3-methylsulfonylbenzoate
CID 15285560
methyl 3-(4-phenylmethoxyphenoxy)-1-benzothiophene-6-carboxylate
CID 168874106
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
(3-methylsulfonyl-4-phenylmethoxyphenyl) benzoate
CID 57018899
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
(4-methoxyphenyl)methyl 4-[(4-methoxyphenyl)methoxy]-3-methylsulfonylbenzoate
CID 142526940
(2S)-3-[4-(4-methoxycarbonyl-2-methylsulfonylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15285556
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfonyl-4-(4-phenylmethoxyphenoxy)benzoate?
The IUPAC name of methyl 3-methylsulfonyl-4-(4-phenylmethoxyphenoxy)benzoate (CID 23359363) is methyl 3-methylsulfonyl-4-(4-phenylmethoxyphenoxy)benzoate.
What is the SMILES notation for methyl 3-methylsulfonyl-4-(4-phenylmethoxyphenoxy)benzoate?
The canonical SMILES for methyl 3-methylsulfonyl-4-(4-phenylmethoxyphenoxy)benzoate is COC(=O)c1ccc(Oc2ccc(OCc3ccccc3)cc2)c(S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-methylsulfonyl-4-(4-phenylmethoxyphenoxy)benzoate?
The InChIKey is FZPPCUAAPKMFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O6S/c1-26-22(23)17-8-13-20(21(14-17)29(2,24)25)28-19-11-9-18(10-12-19)27-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3.
What are the key properties of methyl 3-methylsulfonyl-4-(4-phenylmethoxyphenoxy)benzoate?
methyl 3-methylsulfonyl-4-(4-phenylmethoxyphenoxy)benzoate has a molecular weight of 412.46 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfonyl-4-(4-phenylmethoxyphenoxy)benzoate is sourced from PubChem (CID 23359363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).