methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate

C22H20O6S — CID 148692278

IUPACmethyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2cccc(-c3ccccc3CO)c2)cc1O
InChIInChI=1S/C22H20O6S/c1-28-22(25)20-10-9-15(11-21(20)24)14-29(26,27)18-7-4-6-16(12-18)19-8-3-2-5-17(19)13-23/h2-12,23-24H,13-14H2,1H3
InChIKeyNTSKPDGBWRBCDQ-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.31
Rot. Bonds6

About methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate

methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate (PubChem CID 148692278) has the molecular formula C22H20O6S and a molecular weight of 412.46 g/mol. Its IUPAC name is methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate
PubChem CID148692278
Molecular FormulaC22H20O6S
Molecular Weight412.46 g/mol
Exact Mass412.10
IUPAC Namemethyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2cccc(-c3ccccc3CO)c2)cc1O
InChIInChI=1S/C22H20O6S/c1-28-22(25)20-10-9-15(11-21(20)24)14-29(26,27)18-7-4-6-16(12-18)19-8-3-2-5-17(19)13-23/h2-12,23-24H,13-14H2,1H3
InChIKeyNTSKPDGBWRBCDQ-UHFFFAOYSA-N
XLogP3.31
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylamino]benzoate
CID 71611200
methyl 4-[[3-(3-ethoxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 153236385
methyl 4-[[4-(3-aminophenyl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
CID 158738067
methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate
CID 82957935
methyl 4-[[4-(1,3-benzodioxol-5-yl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
CID 149429423
methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate
CID 25171997
4-pyridin-3-ylbutyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 162070384
methyl 2,5-dihydroxy-4-phenylbenzoate
CID 166444407
methyl 4-[[6-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfonylmethyl]-2-hydroxybenzoate
CID 147111383
2-methoxyethyl 4-[(3,5-dichlorophenyl)sulfonylmethyl]-2-hydroxybenzoate
CID 159931860
methyl 2-hydroxy-3-(hydroxymethyl)benzoate
CID 54246985
2-[3-(2-methoxycarbonylphenyl)phenyl]acetic acid
CID 70011966

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate?
The IUPAC name of methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate (CID 148692278) is methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)c2cccc(-c3ccccc3CO)c2)cc1O.
What is the InChIKey of methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate?
The InChIKey is NTSKPDGBWRBCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O6S/c1-28-22(25)20-10-9-15(11-21(20)24)14-29(26,27)18-7-4-6-16(12-18)19-8-3-2-5-17(19)13-23/h2-12,23-24H,13-14H2,1H3.
What are the key properties of methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate?
methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate has a molecular weight of 412.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate is sourced from PubChem (CID 148692278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).