4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid

C12H15NO7S — CID 107264897

IUPAC4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid
SMILESCOC(=O)CCCS(=O)(=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C12H15NO7S/c1-20-11(15)3-2-6-21(18,19)13-9-7-8(12(16)17)4-5-10(9)14/h4-5,7,13-14H,2-3,6H2,1H3,(H,16,17)
InChIKeyHFNXZMYPWRCQCS-UHFFFAOYSA-N
MW317.32 g/mol
LogP0.79
Rot. Bonds7

About 4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid

4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid (PubChem CID 107264897) has the molecular formula C12H15NO7S and a molecular weight of 317.32 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid
PubChem CID107264897
Molecular FormulaC12H15NO7S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid
SMILESCOC(=O)CCCS(=O)(=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C12H15NO7S/c1-20-11(15)3-2-6-21(18,19)13-9-7-8(12(16)17)4-5-10(9)14/h4-5,7,13-14H,2-3,6H2,1H3,(H,16,17)
InChIKeyHFNXZMYPWRCQCS-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

4-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
CID 107264942
methyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate
CID 102695904
methyl 3-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfamoyl]propanoate
CID 81198714
4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290128
methyl 4-[(4-carbamoyl-2-methylphenyl)sulfamoyl]butanoate
CID 61460295
3-hydroxy-4-(2-methoxyethylsulfonylamino)benzoic acid
CID 55009840
3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid
CID 63244820
4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid
CID 61459053
2-fluoro-6-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid
CID 61457587
methyl 4-[(2-fluoro-5-methylphenyl)sulfamoyl]butanoate
CID 61460150
methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate
CID 61460153
3-[(3-amino-3-oxopropyl)sulfonylamino]-4-methoxybenzoic acid
CID 89455462

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid (CID 107264897) is 4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid is COC(=O)CCCS(=O)(=O)Nc1cc(C(=O)O)ccc1O.
What is the InChIKey of 4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid?
The InChIKey is HFNXZMYPWRCQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO7S/c1-20-11(15)3-2-6-21(18,19)13-9-7-8(12(16)17)4-5-10(9)14/h4-5,7,13-14H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid?
4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic 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-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 107264897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).