4-[(3-nitrophenyl)sulfonylamino]oxolane-3-carboxylic acid

C11H12N2O7S — CID 66241480

IUPAC4-[(3-nitrophenyl)sulfonylamino]oxolane-3-carboxylic acid
SMILESO=C(O)C1COCC1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O7S/c14-11(15)9-5-20-6-10(9)12-21(18,19)8-3-1-2-7(4-8)13(16)17/h1-4,9-10,12H,5-6H2,(H,14,15)
InChIKeyBXDZTGRULZEYEK-UHFFFAOYSA-N
MW316.29 g/mol
LogP-0.03
Rot. Bonds5

About 4-[(3-nitrophenyl)sulfonylamino]oxolane-3-carboxylic acid

4-[(3-nitrophenyl)sulfonylamino]oxolane-3-carboxylic acid (PubChem CID 66241480) has the molecular formula C11H12N2O7S and a molecular weight of 316.29 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)sulfonylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-nitrophenyl)sulfonylamino]oxolane-3-carboxylic acid
PubChem CID66241480
Molecular FormulaC11H12N2O7S
Molecular Weight316.29 g/mol
Exact Mass316.04
IUPAC Name4-[(3-nitrophenyl)sulfonylamino]oxolane-3-carboxylic acid
SMILESO=C(O)C1COCC1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O7S/c14-11(15)9-5-20-6-10(9)12-21(18,19)8-3-1-2-7(4-8)13(16)17/h1-4,9-10,12H,5-6H2,(H,14,15)
InChIKeyBXDZTGRULZEYEK-UHFFFAOYSA-N
XLogP-0.03
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminocyclopropyl)-3-nitrobenzenesulfonamide
CID 43596907
N-(2-bromocyclohexyl)-3-nitrobenzenesulfonamide
CID 106441042
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-nitrobenzenesulfonamide
CID 11905784
N-cycloheptyl-3-nitrobenzenesulfonamide
CID 19203727
silver 3-nitrobenzenesulfonate
CID 139842266
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954
4-[(5-fluoro-3-pyridinyl)sulfonylamino]oxolane-3-carboxylic acid
CID 66240680
4-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 66220760
2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 16785952
(2S)-2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 30080051
4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
CID 66239913
4-[(2,6-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid
CID 107688107

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenyl)sulfonylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-nitrophenyl)sulfonylamino]oxolane-3-carboxylic acid (CID 66241480) is 4-[(3-nitrophenyl)sulfonylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-nitrophenyl)sulfonylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-nitrophenyl)sulfonylamino]oxolane-3-carboxylic acid is O=C(O)C1COCC1NS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3-nitrophenyl)sulfonylamino]oxolane-3-carboxylic acid?
The InChIKey is BXDZTGRULZEYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O7S/c14-11(15)9-5-20-6-10(9)12-21(18,19)8-3-1-2-7(4-8)13(16)17/h1-4,9-10,12H,5-6H2,(H,14,15).
What are the key properties of 4-[(3-nitrophenyl)sulfonylamino]oxolane-3-carboxylic acid?
4-[(3-nitrophenyl)sulfonylamino]oxolane-3-carboxylic acid has a molecular weight of 316.29 g/mol, XLogP of -0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenyl)sulfonylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66241480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).