(5R)-5-[(3-nitrophenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid

C11H10N2O9S — CID 155338217

IUPAC(5R)-5-[(3-nitrophenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid
SMILESO=C(O)N1C[C@H](COS(=O)(=O)c2cccc([N+](=O)[O-])c2)OC1=O
InChIInChI=1S/C11H10N2O9S/c14-10(15)12-5-8(22-11(12)16)6-21-23(19,20)9-3-1-2-7(4-9)13(17)18/h1-4,8H,5-6H2,(H,14,15)/t8-/m1/s1
InChIKeyVPCZWUHURQTCDW-MRVPVSSYSA-N
MW346.27 g/mol
LogP0.80
Rot. Bonds5

About (5R)-5-[(3-nitrophenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid

(5R)-5-[(3-nitrophenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid (PubChem CID 155338217) has the molecular formula C11H10N2O9S and a molecular weight of 346.27 g/mol. Its IUPAC name is (5R)-5-[(3-nitrophenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-5-[(3-nitrophenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid
PubChem CID155338217
Molecular FormulaC11H10N2O9S
Molecular Weight346.27 g/mol
Exact Mass346.01
IUPAC Name(5R)-5-[(3-nitrophenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid
SMILESO=C(O)N1C[C@H](COS(=O)(=O)c2cccc([N+](=O)[O-])c2)OC1=O
InChIInChI=1S/C11H10N2O9S/c14-10(15)12-5-8(22-11(12)16)6-21-23(19,20)9-3-1-2-7(4-9)13(17)18/h1-4,8H,5-6H2,(H,14,15)/t8-/m1/s1
InChIKeyVPCZWUHURQTCDW-MRVPVSSYSA-N
XLogP0.80
TPSA153.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
CID 157383449
[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-nitrobenzenesulfonate
CID 59735294
(2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate
CID 89302560
phenacyl 3-nitrobenzenesulfonate
CID 71336544
[(4S)-2,2-dimethyl-(514C)1,3-dioxolan-4-yl]methyl 3-nitrobenzenesulfonate
CID 10734370
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
ethylcarbamoyl 3-nitrobenzenesulfonate
CID 175569373
(2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate
CID 4641931
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
[(2S)-2-ethyloxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 87780645
(5R)-5-(hydroxymethyl)-3-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-oxazolidin-2-one;methane;(5R)-5-(methoxymethyl)-3-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-oxazolidin-2-one;3-nitrobenzenesulfonyl chloride
CID 159032394

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3-nitrophenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (5R)-5-[(3-nitrophenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid (CID 155338217) is (5R)-5-[(3-nitrophenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (5R)-5-[(3-nitrophenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (5R)-5-[(3-nitrophenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid is O=C(O)N1C[C@H](COS(=O)(=O)c2cccc([N+](=O)[O-])c2)OC1=O.
What is the InChIKey of (5R)-5-[(3-nitrophenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is VPCZWUHURQTCDW-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H10N2O9S/c14-10(15)12-5-8(22-11(12)16)6-21-23(19,20)9-3-1-2-7(4-9)13(17)18/h1-4,8H,5-6H2,(H,14,15)/t8-/m1/s1.
What are the key properties of (5R)-5-[(3-nitrophenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid?
(5R)-5-[(3-nitrophenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 346.27 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(3-nitrophenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 155338217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).