2-[(2-ethoxycarbonylphenoxy)carbonylamino]ethanesulfonic acid

C12H15NO7S — CID 59487849

IUPAC2-[(2-ethoxycarbonylphenoxy)carbonylamino]ethanesulfonic acid
SMILESCCOC(=O)c1ccccc1OC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C12H15NO7S/c1-2-19-11(14)9-5-3-4-6-10(9)20-12(15)13-7-8-21(16,17)18/h3-6H,2,7-8H2,1H3,(H,13,15)(H,16,17,18)
InChIKeyFVAGTPLLKJFISS-UHFFFAOYSA-N
MW317.32 g/mol
LogP0.84
Rot. Bonds6

About 2-[(2-ethoxycarbonylphenoxy)carbonylamino]ethanesulfonic acid

2-[(2-ethoxycarbonylphenoxy)carbonylamino]ethanesulfonic acid (PubChem CID 59487849) has the molecular formula C12H15NO7S and a molecular weight of 317.32 g/mol. Its IUPAC name is 2-[(2-ethoxycarbonylphenoxy)carbonylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(2-ethoxycarbonylphenoxy)carbonylamino]ethanesulfonic acid
PubChem CID59487849
Molecular FormulaC12H15NO7S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name2-[(2-ethoxycarbonylphenoxy)carbonylamino]ethanesulfonic acid
SMILESCCOC(=O)c1ccccc1OC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C12H15NO7S/c1-2-19-11(14)9-5-3-4-6-10(9)20-12(15)13-7-8-21(16,17)18/h3-6H,2,7-8H2,1H3,(H,13,15)(H,16,17,18)
InChIKeyFVAGTPLLKJFISS-UHFFFAOYSA-N
XLogP0.84
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
ethyl 2-(2,2-dimethylpropanoyloxy)benzoate
CID 71314327
ethyl 2-(2-fluorobenzoyl)oxybenzoate
CID 23011835
ethyl 2-(cyclohexanecarbonyloxy)benzoate
CID 151472911
[2-[2-(propylcarbamoyloxy)benzoyl]benzoyl] 2-[2-(propylcarbamoyloxy)benzoyl]benzenecarboperoxoate
CID 89287038
(2-ethoxycarbonylphenoxy)carbonyloxy-hydroxy-oxophosphanium
CID 67639129
4-(2-ethoxycarbonylphenoxy)carbonylbenzoate
CID 18428931
ethyl 2-acetyloxybenzoate;pyridine
CID 174842838
ethyl 2-(4-bromophenoxy)benzoate
CID 23464800
methyl 2-amino-3-(2-ethoxyethylcarbamoyloxy)benzoate
CID 154122397
(2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate
CID 4683579

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxycarbonylphenoxy)carbonylamino]ethanesulfonic acid?
The IUPAC name of 2-[(2-ethoxycarbonylphenoxy)carbonylamino]ethanesulfonic acid (CID 59487849) is 2-[(2-ethoxycarbonylphenoxy)carbonylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[(2-ethoxycarbonylphenoxy)carbonylamino]ethanesulfonic acid?
The canonical SMILES for 2-[(2-ethoxycarbonylphenoxy)carbonylamino]ethanesulfonic acid is CCOC(=O)c1ccccc1OC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[(2-ethoxycarbonylphenoxy)carbonylamino]ethanesulfonic acid?
The InChIKey is FVAGTPLLKJFISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO7S/c1-2-19-11(14)9-5-3-4-6-10(9)20-12(15)13-7-8-21(16,17)18/h3-6H,2,7-8H2,1H3,(H,13,15)(H,16,17,18).
What are the key properties of 2-[(2-ethoxycarbonylphenoxy)carbonylamino]ethanesulfonic acid?
2-[(2-ethoxycarbonylphenoxy)carbonylamino]ethanesulfonic acid has a molecular weight of 317.32 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxycarbonylphenoxy)carbonylamino]ethanesulfonic acid is sourced from PubChem (CID 59487849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).