benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate

C22H19NO7S — CID 54561590

IUPACbenzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate
SMILESO=C(OCc1ccccc1)[C@@H](Cc1ccccc1)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H19NO7S/c24-22(29-16-18-9-5-2-6-10-18)21(15-17-7-3-1-4-8-17)30-31(27,28)20-13-11-19(12-14-20)23(25)26/h1-14,21H,15-16H2/t21-/m1/s1
InChIKeyZQXRWHCCELIFMT-OAQYLSRUSA-N
MW441.46 g/mol
LogP3.65
Rot. Bonds9

About benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate

benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate (PubChem CID 54561590) has the molecular formula C22H19NO7S and a molecular weight of 441.46 g/mol. Its IUPAC name is benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate
PubChem CID54561590
Molecular FormulaC22H19NO7S
Molecular Weight441.46 g/mol
Exact Mass441.09
IUPAC Namebenzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate
SMILESO=C(OCc1ccccc1)[C@@H](Cc1ccccc1)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H19NO7S/c24-22(29-16-18-9-5-2-6-10-18)21(15-17-7-3-1-4-8-17)30-31(27,28)20-13-11-19(12-14-20)23(25)26/h1-14,21H,15-16H2/t21-/m1/s1
InChIKeyZQXRWHCCELIFMT-OAQYLSRUSA-N
XLogP3.65
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]benzoic acid
CID 175117731
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate
CID 15720928
5-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]indole-1,2-dicarboxylic acid
CID 175211653
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
benzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate
CID 142058223
benzyl 2-[[(2R)-2-(benzylsulfonylamino)-3-(4-nitrophenyl)propanoyl]-methylamino]acetate
CID 142058242
[chloro(phenyl)methyl] 4-nitrobenzenesulfonate
CID 151342937
benzyl N-(4-nitroanilino)carbamate
CID 101274161
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
(4-nitrophenyl)methyl 2-(3-phenylpropylsulfonyl)acetate
CID 55687868
ethyl 5-methyl-3-(4-nitrophenyl)sulfonyloxy-2-oxohexanoate
CID 10643073

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate?
The IUPAC name of benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate (CID 54561590) is benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate.
What is the SMILES notation for benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate?
The canonical SMILES for benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate is O=C(OCc1ccccc1)[C@@H](Cc1ccccc1)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate?
The InChIKey is ZQXRWHCCELIFMT-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H19NO7S/c24-22(29-16-18-9-5-2-6-10-18)21(15-17-7-3-1-4-8-17)30-31(27,28)20-13-11-19(12-14-20)23(25)26/h1-14,21H,15-16H2/t21-/m1/s1.
What are the key properties of benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate?
benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate has a molecular weight of 441.46 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate is sourced from PubChem (CID 54561590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).