2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid

C13H15NO6S — CID 43214296

IUPAC2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid
SMILESO=C(COc1ccccc1C(=O)O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H15NO6S/c15-12(14-9-5-6-21(18,19)8-9)7-20-11-4-2-1-3-10(11)13(16)17/h1-4,9H,5-8H2,(H,14,15)(H,16,17)
InChIKeyPNRPWTQCFCHIDE-UHFFFAOYSA-N
MW313.33 g/mol
LogP0.07
Rot. Bonds5

About 2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid

2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid (PubChem CID 43214296) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid
PubChem CID43214296
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid
SMILESO=C(COc1ccccc1C(=O)O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H15NO6S/c15-12(14-9-5-6-21(18,19)8-9)7-20-11-4-2-1-3-10(11)13(16)17/h1-4,9H,5-8H2,(H,14,15)(H,16,17)
InChIKeyPNRPWTQCFCHIDE-UHFFFAOYSA-N
XLogP0.07
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6601206
2-(4-anilinophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 27710023
3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336180
2-(2-chloro-4-phenylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7949295
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 6601801
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-yloxyacetate
CID 3461875
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 2646855
2-(2,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16544779
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2853637
2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4805342
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 6601193

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid?
The IUPAC name of 2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid (CID 43214296) is 2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid?
The canonical SMILES for 2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid is O=C(COc1ccccc1C(=O)O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid?
The InChIKey is PNRPWTQCFCHIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6S/c15-12(14-9-5-6-21(18,19)8-9)7-20-11-4-2-1-3-10(11)13(16)17/h1-4,9H,5-8H2,(H,14,15)(H,16,17).
What are the key properties of 2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid?
2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid has a molecular weight of 313.33 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 43214296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).