3-(2-acetyloxyethylsulfonyl)-2-aminobenzoic acid

C11H13NO6S — CID 54173827

IUPAC3-(2-acetyloxyethylsulfonyl)-2-aminobenzoic acid
SMILESCC(=O)OCCS(=O)(=O)c1cccc(C(=O)O)c1N
InChIInChI=1S/C11H13NO6S/c1-7(13)18-5-6-19(16,17)9-4-2-3-8(10(9)12)11(14)15/h2-4H,5-6,12H2,1H3,(H,14,15)
InChIKeyOWWKLUGBKNKYQF-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.30
Rot. Bonds5

About 3-(2-acetyloxyethylsulfonyl)-2-aminobenzoic acid

3-(2-acetyloxyethylsulfonyl)-2-aminobenzoic acid (PubChem CID 54173827) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 3-(2-acetyloxyethylsulfonyl)-2-aminobenzoic acid.

Molecular Properties

Compound Name3-(2-acetyloxyethylsulfonyl)-2-aminobenzoic acid
PubChem CID54173827
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name3-(2-acetyloxyethylsulfonyl)-2-aminobenzoic acid
SMILESCC(=O)OCCS(=O)(=O)c1cccc(C(=O)O)c1N
InChIInChI=1S/C11H13NO6S/c1-7(13)18-5-6-19(16,17)9-4-2-3-8(10(9)12)11(14)15/h2-4H,5-6,12H2,1H3,(H,14,15)
InChIKeyOWWKLUGBKNKYQF-UHFFFAOYSA-N
XLogP0.30
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 88778942
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2-amino-3-(3-oxobutanoyl)benzoic acid
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2-(3-amino-3-oxopropyl)sulfonylbenzoic acid
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2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid
CID 162788168
2-methyl-3-(2-propylsulfonylethylsulfonyl)benzoic acid
CID 106726685
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
2-amino-3-morpholin-4-ylsulfonylbenzoic acid
CID 155339937
2-(3-hydroxypropylsulfonyl)benzoic acid
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2-amino-3-butoxybenzoic acid
CID 61039870

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyloxyethylsulfonyl)-2-aminobenzoic acid?
The IUPAC name of 3-(2-acetyloxyethylsulfonyl)-2-aminobenzoic acid (CID 54173827) is 3-(2-acetyloxyethylsulfonyl)-2-aminobenzoic acid.
What is the SMILES notation for 3-(2-acetyloxyethylsulfonyl)-2-aminobenzoic acid?
The canonical SMILES for 3-(2-acetyloxyethylsulfonyl)-2-aminobenzoic acid is CC(=O)OCCS(=O)(=O)c1cccc(C(=O)O)c1N.
What is the InChIKey of 3-(2-acetyloxyethylsulfonyl)-2-aminobenzoic acid?
The InChIKey is OWWKLUGBKNKYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-7(13)18-5-6-19(16,17)9-4-2-3-8(10(9)12)11(14)15/h2-4H,5-6,12H2,1H3,(H,14,15).
What are the key properties of 3-(2-acetyloxyethylsulfonyl)-2-aminobenzoic acid?
3-(2-acetyloxyethylsulfonyl)-2-aminobenzoic acid has a molecular weight of 287.29 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyloxyethylsulfonyl)-2-aminobenzoic acid is sourced from PubChem (CID 54173827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).