2-[[2-(benzenesulfonyloxy)acetyl]amino]benzoic acid

C15H13NO6S — CID 163642514

IUPAC2-[[2-(benzenesulfonyloxy)acetyl]amino]benzoic acid
SMILESO=C(COS(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C15H13NO6S/c17-14(16-13-9-5-4-8-12(13)15(18)19)10-22-23(20,21)11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)(H,18,19)
InChIKeyIFMBPNJAFSONCQ-UHFFFAOYSA-N
MW335.34 g/mol
LogP1.73
Rot. Bonds6

About 2-[[2-(benzenesulfonyloxy)acetyl]amino]benzoic acid

2-[[2-(benzenesulfonyloxy)acetyl]amino]benzoic acid (PubChem CID 163642514) has the molecular formula C15H13NO6S and a molecular weight of 335.34 g/mol. Its IUPAC name is 2-[[2-(benzenesulfonyloxy)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(benzenesulfonyloxy)acetyl]amino]benzoic acid
PubChem CID163642514
Molecular FormulaC15H13NO6S
Molecular Weight335.34 g/mol
Exact Mass335.05
IUPAC Name2-[[2-(benzenesulfonyloxy)acetyl]amino]benzoic acid
SMILESO=C(COS(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C15H13NO6S/c17-14(16-13-9-5-4-8-12(13)15(18)19)10-22-23(20,21)11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)(H,18,19)
InChIKeyIFMBPNJAFSONCQ-UHFFFAOYSA-N
XLogP1.73
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2,6-dimethylphenoxy)acetyl]amino]benzoic acid
CID 5046071
2-[[2-(3,5-dichlorophenoxy)acetyl]amino]benzoic acid
CID 11302225
CID 170843062
CID 170843062
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]benzoic acid
CID 51343247
2-methyl-4-[[2-(4-methylphenyl)sulfonyloxyacetyl]amino]benzoic acid
CID 58392603
2-[2-(4-acetamidoanilino)-2-oxoethoxy]ethyl benzenesulfonate
CID 151096229
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoic acid
CID 45426301
2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoic acid
CID 54761803
2-[[2-(4-acetamidophenyl)acetyl]amino]benzoic acid
CID 108804791
2-[(2-cycloheptylacetyl)amino]benzoic acid
CID 114457097
2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoic acid
CID 4863455
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]benzoic acid
CID 43353075

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzenesulfonyloxy)acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(benzenesulfonyloxy)acetyl]amino]benzoic acid (CID 163642514) is 2-[[2-(benzenesulfonyloxy)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(benzenesulfonyloxy)acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(benzenesulfonyloxy)acetyl]amino]benzoic acid is O=C(COS(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(benzenesulfonyloxy)acetyl]amino]benzoic acid?
The InChIKey is IFMBPNJAFSONCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6S/c17-14(16-13-9-5-4-8-12(13)15(18)19)10-22-23(20,21)11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(benzenesulfonyloxy)acetyl]amino]benzoic acid?
2-[[2-(benzenesulfonyloxy)acetyl]amino]benzoic acid has a molecular weight of 335.34 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzenesulfonyloxy)acetyl]amino]benzoic acid is sourced from PubChem (CID 163642514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).