methyl 3-hydroxy-2-[2-(2-methoxyethoxy)ethylsulfonylamino]benzoate

C13H19NO7S — CID 167946273

IUPACmethyl 3-hydroxy-2-[2-(2-methoxyethoxy)ethylsulfonylamino]benzoate
SMILESCOCCOCCS(=O)(=O)Nc1c(O)cccc1C(=O)OC
InChIInChI=1S/C13H19NO7S/c1-19-6-7-21-8-9-22(17,18)14-12-10(13(16)20-2)4-3-5-11(12)15/h3-5,14-15H,6-9H2,1-2H3
InChIKeyIXZHSCVSKSMAHJ-UHFFFAOYSA-N
MW333.36 g/mol
LogP0.58
Rot. Bonds9

About methyl 3-hydroxy-2-[2-(2-methoxyethoxy)ethylsulfonylamino]benzoate

methyl 3-hydroxy-2-[2-(2-methoxyethoxy)ethylsulfonylamino]benzoate (PubChem CID 167946273) has the molecular formula C13H19NO7S and a molecular weight of 333.36 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[2-(2-methoxyethoxy)ethylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[2-(2-methoxyethoxy)ethylsulfonylamino]benzoate
PubChem CID167946273
Molecular FormulaC13H19NO7S
Molecular Weight333.36 g/mol
Exact Mass333.09
IUPAC Namemethyl 3-hydroxy-2-[2-(2-methoxyethoxy)ethylsulfonylamino]benzoate
SMILESCOCCOCCS(=O)(=O)Nc1c(O)cccc1C(=O)OC
InChIInChI=1S/C13H19NO7S/c1-19-6-7-21-8-9-22(17,18)14-12-10(13(16)20-2)4-3-5-11(12)15/h3-5,14-15H,6-9H2,1-2H3
InChIKeyIXZHSCVSKSMAHJ-UHFFFAOYSA-N
XLogP0.58
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(2-methoxyethoxy)ethoxy]benzoate
CID 102383086
methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzoate
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CID 110423362
2-(2-methoxyethoxy)-N-(4-phenoxyphenyl)ethanesulfonamide
CID 110425621
methyl 2-hydroxy-3-[2-[2-[2-(2-hydroxy-3-methoxycarbonylphenoxy)ethoxy]ethoxy]ethoxy]benzoate
CID 100926239
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CID 110426620
2-(2-methoxyethoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)ethanesulfonamide
CID 110633307
dimethyl 2-tert-butylsulfonylbenzene-1,3-dicarboxylate
CID 15782892
methyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate
CID 127266744
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
N-[4-(cyclopropanecarbonyl)phenyl]-2-(2-methoxyethoxy)ethanesulfonamide
CID 110612793
methyl 2-hydroxy-3-[[2-(2-methoxyethoxy)acetyl]amino]benzoate
CID 108745791

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[2-(2-methoxyethoxy)ethylsulfonylamino]benzoate?
The IUPAC name of methyl 3-hydroxy-2-[2-(2-methoxyethoxy)ethylsulfonylamino]benzoate (CID 167946273) is methyl 3-hydroxy-2-[2-(2-methoxyethoxy)ethylsulfonylamino]benzoate.
What is the SMILES notation for methyl 3-hydroxy-2-[2-(2-methoxyethoxy)ethylsulfonylamino]benzoate?
The canonical SMILES for methyl 3-hydroxy-2-[2-(2-methoxyethoxy)ethylsulfonylamino]benzoate is COCCOCCS(=O)(=O)Nc1c(O)cccc1C(=O)OC.
What is the InChIKey of methyl 3-hydroxy-2-[2-(2-methoxyethoxy)ethylsulfonylamino]benzoate?
The InChIKey is IXZHSCVSKSMAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO7S/c1-19-6-7-21-8-9-22(17,18)14-12-10(13(16)20-2)4-3-5-11(12)15/h3-5,14-15H,6-9H2,1-2H3.
What are the key properties of methyl 3-hydroxy-2-[2-(2-methoxyethoxy)ethylsulfonylamino]benzoate?
methyl 3-hydroxy-2-[2-(2-methoxyethoxy)ethylsulfonylamino]benzoate has a molecular weight of 333.36 g/mol, XLogP of 0.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[2-(2-methoxyethoxy)ethylsulfonylamino]benzoate is sourced from PubChem (CID 167946273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).