methyl 4-[[3-(3-ethoxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate

C23H22O6S — CID 153236385

IUPACmethyl 4-[[3-(3-ethoxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
SMILESCCOc1cccc(-c2cccc(S(=O)(=O)Cc3ccc(C(=O)OC)c(O)c3)c2)c1
InChIInChI=1S/C23H22O6S/c1-3-29-19-8-4-6-17(13-19)18-7-5-9-20(14-18)30(26,27)15-16-10-11-21(22(24)12-16)23(25)28-2/h4-14,24H,3,15H2,1-2H3
InChIKeyWQOPUQQWSQGZTA-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.22
Rot. Bonds7

About methyl 4-[[3-(3-ethoxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate

methyl 4-[[3-(3-ethoxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate (PubChem CID 153236385) has the molecular formula C23H22O6S and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl 4-[[3-(3-ethoxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(3-ethoxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
PubChem CID153236385
Molecular FormulaC23H22O6S
Molecular Weight426.49 g/mol
Exact Mass426.11
IUPAC Namemethyl 4-[[3-(3-ethoxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
SMILESCCOc1cccc(-c2cccc(S(=O)(=O)Cc3ccc(C(=O)OC)c(O)c3)c2)c1
InChIInChI=1S/C23H22O6S/c1-3-29-19-8-4-6-17(13-19)18-7-5-9-20(14-18)30(26,27)15-16-10-11-21(22(24)12-16)23(25)28-2/h4-14,24H,3,15H2,1-2H3
InChIKeyWQOPUQQWSQGZTA-UHFFFAOYSA-N
XLogP4.22
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate
CID 148692278
methyl 4-[[4-(3-aminophenyl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
CID 158738067
methyl 3-ethoxybenzoate
CID 3267781
2-methoxyethyl 4-[(3,5-dichlorophenyl)sulfonylmethyl]-2-hydroxybenzoate
CID 159931860
methyl 2-hydroxy-4-(2-hydroxyethoxy)benzoate
CID 586358
4-pyridin-3-ylbutyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 162070384
methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate
CID 25171997
methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate
CID 82957935
methyl 4-[[6-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfonylmethyl]-2-hydroxybenzoate
CID 147111383
methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylamino]benzoate
CID 71611200
methyl 5-bromo-2-[3-(4-ethoxyphenyl)phenoxy]benzoate
CID 139491181
4-ethoxy-N'-(4-ethoxy-2-hydroxybenzoyl)-2-hydroxybenzohydrazide
CID 20557201

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(3-ethoxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[[3-(3-ethoxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate (CID 153236385) is methyl 4-[[3-(3-ethoxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[[3-(3-ethoxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[[3-(3-ethoxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate is CCOc1cccc(-c2cccc(S(=O)(=O)Cc3ccc(C(=O)OC)c(O)c3)c2)c1.
What is the InChIKey of methyl 4-[[3-(3-ethoxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?
The InChIKey is WQOPUQQWSQGZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6S/c1-3-29-19-8-4-6-17(13-19)18-7-5-9-20(14-18)30(26,27)15-16-10-11-21(22(24)12-16)23(25)28-2/h4-14,24H,3,15H2,1-2H3.
What are the key properties of methyl 4-[[3-(3-ethoxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?
methyl 4-[[3-(3-ethoxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate has a molecular weight of 426.49 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(3-ethoxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate is sourced from PubChem (CID 153236385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).