4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid

C12H15NO7S — CID 61459053

IUPAC4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid
SMILESCCOC(=O)CCS(=O)(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C12H15NO7S/c1-2-20-11(15)5-6-21(18,19)13-9-4-3-8(12(16)17)7-10(9)14/h3-4,7,13-14H,2,5-6H2,1H3,(H,16,17)
InChIKeyMEGLMFZFMXUSNP-UHFFFAOYSA-N
MW317.32 g/mol
LogP0.79
Rot. Bonds7

About 4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid

4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid (PubChem CID 61459053) has the molecular formula C12H15NO7S and a molecular weight of 317.32 g/mol. Its IUPAC name is 4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid
PubChem CID61459053
Molecular FormulaC12H15NO7S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid
SMILESCCOC(=O)CCS(=O)(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C12H15NO7S/c1-2-20-11(15)5-6-21(18,19)13-9-4-3-8(12(16)17)7-10(9)14/h3-4,7,13-14H,2,5-6H2,1H3,(H,16,17)
InChIKeyMEGLMFZFMXUSNP-UHFFFAOYSA-N
XLogP0.79
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-5-hydroxybenzoic acid
CID 61458893
3-hydroxy-4-(2-methoxyethylsulfonylamino)benzoic acid
CID 55009840
3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid
CID 63244820
ethyl 3-[(2-amino-4,5-dimethylphenyl)sulfamoyl]propanoate
CID 62099108
ethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate
CID 103764005
5-[(3-ethoxy-3-oxopropyl)sulfonylamino]thiophene-2-carboxylic acid
CID 61459443
ethyl 3-[(4-hydroxyphenyl)sulfamoyl]propanoate
CID 54951576
5-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-methylbenzoic acid
CID 63653859
4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid
CID 107264897
ethyl 2-[(2-hydroxyphenyl)sulfamoyl]acetate
CID 54952211
methyl 3-[(4-fluoro-2-hydroxyphenyl)sulfamoyl]propanoate
CID 63675600
ethyl 3-[(4-aminophenyl)sulfamoyl]propanoate
CID 54951727

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid?
The IUPAC name of 4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid (CID 61459053) is 4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid is CCOC(=O)CCS(=O)(=O)Nc1ccc(C(=O)O)cc1O.
What is the InChIKey of 4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid?
The InChIKey is MEGLMFZFMXUSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO7S/c1-2-20-11(15)5-6-21(18,19)13-9-4-3-8(12(16)17)7-10(9)14/h3-4,7,13-14H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid?
4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid has a molecular weight of 317.32 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid is sourced from PubChem (CID 61459053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).