2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-5-hydroxybenzoic acid

C12H15NO7S — CID 61458893

IUPAC2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-5-hydroxybenzoic acid
SMILESCCOC(=O)CCS(=O)(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C12H15NO7S/c1-2-20-11(15)5-6-21(18,19)13-10-4-3-8(14)7-9(10)12(16)17/h3-4,7,13-14H,2,5-6H2,1H3,(H,16,17)
InChIKeyJHHGRZRCPBLIMM-UHFFFAOYSA-N
MW317.32 g/mol
LogP0.79
Rot. Bonds7

About 2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-5-hydroxybenzoic acid

2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-5-hydroxybenzoic acid (PubChem CID 61458893) has the molecular formula C12H15NO7S and a molecular weight of 317.32 g/mol. Its IUPAC name is 2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-5-hydroxybenzoic acid
PubChem CID61458893
Molecular FormulaC12H15NO7S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-5-hydroxybenzoic acid
SMILESCCOC(=O)CCS(=O)(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C12H15NO7S/c1-2-20-11(15)5-6-21(18,19)13-10-4-3-8(14)7-9(10)12(16)17/h3-4,7,13-14H,2,5-6H2,1H3,(H,16,17)
InChIKeyJHHGRZRCPBLIMM-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': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid
CID 61459053
ethyl 3-[(4-hydroxyphenyl)sulfamoyl]propanoate
CID 54951576
5-hydroxy-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
CID 79594362
5-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-methylbenzoic acid
CID 63653859
ethyl 3-[(2-amino-4,5-dimethylphenyl)sulfamoyl]propanoate
CID 62099108
ethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate
CID 103764005
5-hydroxy-2-(methanesulfonamido)benzoic acid
CID 61406346
2-(diethylsulfamoylamino)-5-hydroxybenzoic acid
CID 61405743
2-(cyclopropylmethylsulfonylamino)-5-hydroxybenzoic acid
CID 64987916
5-[(3-ethoxy-3-oxopropyl)sulfonylamino]thiophene-2-carboxylic acid
CID 61459443
ethyl 3-[(4-aminophenyl)sulfamoyl]propanoate
CID 54951727
5-chloro-2-(2-ethoxyethylsulfonylamino)benzoic acid
CID 55174298

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-5-hydroxybenzoic acid?
The IUPAC name of 2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-5-hydroxybenzoic acid (CID 61458893) is 2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-5-hydroxybenzoic acid is CCOC(=O)CCS(=O)(=O)Nc1ccc(O)cc1C(=O)O.
What is the InChIKey of 2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-5-hydroxybenzoic acid?
The InChIKey is JHHGRZRCPBLIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO7S/c1-2-20-11(15)5-6-21(18,19)13-10-4-3-8(14)7-9(10)12(16)17/h3-4,7,13-14H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-5-hydroxybenzoic acid?
2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-5-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 2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-5-hydroxybenzoic acid is sourced from PubChem (CID 61458893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).