ethyl (2R)-2-(4-nitrophenyl)sulfonyl-4-phenylbutanoate

C18H19NO6S — CID 91335332

IUPACethyl (2R)-2-(4-nitrophenyl)sulfonyl-4-phenylbutanoate
SMILESCCOC(=O)[C@@H](CCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19NO6S/c1-2-25-18(20)17(13-8-14-6-4-3-5-7-14)26(23,24)16-11-9-15(10-12-16)19(21)22/h3-7,9-12,17H,2,8,13H2,1H3/t17-/m1/s1
InChIKeyBKMDEJQMBVZTDG-QGZVFWFLSA-N
MW377.42 g/mol
LogP2.93
Rot. Bonds8

About ethyl (2R)-2-(4-nitrophenyl)sulfonyl-4-phenylbutanoate

ethyl (2R)-2-(4-nitrophenyl)sulfonyl-4-phenylbutanoate (PubChem CID 91335332) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is ethyl (2R)-2-(4-nitrophenyl)sulfonyl-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(4-nitrophenyl)sulfonyl-4-phenylbutanoate
PubChem CID91335332
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Nameethyl (2R)-2-(4-nitrophenyl)sulfonyl-4-phenylbutanoate
SMILESCCOC(=O)[C@@H](CCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19NO6S/c1-2-25-18(20)17(13-8-14-6-4-3-5-7-14)26(23,24)16-11-9-15(10-12-16)19(21)22/h3-7,9-12,17H,2,8,13H2,1H3/t17-/m1/s1
InChIKeyBKMDEJQMBVZTDG-QGZVFWFLSA-N
XLogP2.93
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
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

4-(4-Nitrophenyl)sulfonyl-4-phenylbutan-2-one
CID 2851677
4-(Propylsulfonyl)benzyl (4-nitrophenyl)acetate
CID 1300606
Ethyl 6-{benzyl[(4-nitrophenyl)sulfonyl]amino}hexanoate
CID 12004470
Methyl 2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate
CID 14875683
Methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-3-phenylbutanoate
CID 69978784
Methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-4-phenylbutanoate
CID 90929181
Tert-butyl 3-[5-nitro-2-(trifluoromethylsulfonyl)phenyl]propanoate
CID 153017395
methyl 4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzoate
CID 9036162
Ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
Ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-(4-nitrophenyl)acetate
CID 11825409
Ethyl 3-(4-methylphenylsulfanyl)-2-nitro-3-(4-nitrophenyl)propanoate
CID 129766243
Ethyl 2-acetyl-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate
CID 132518258

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(4-nitrophenyl)sulfonyl-4-phenylbutanoate?
The IUPAC name of ethyl (2R)-2-(4-nitrophenyl)sulfonyl-4-phenylbutanoate (CID 91335332) is ethyl (2R)-2-(4-nitrophenyl)sulfonyl-4-phenylbutanoate.
What is the SMILES notation for ethyl (2R)-2-(4-nitrophenyl)sulfonyl-4-phenylbutanoate?
The canonical SMILES for ethyl (2R)-2-(4-nitrophenyl)sulfonyl-4-phenylbutanoate is CCOC(=O)[C@@H](CCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2R)-2-(4-nitrophenyl)sulfonyl-4-phenylbutanoate?
The InChIKey is BKMDEJQMBVZTDG-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-2-25-18(20)17(13-8-14-6-4-3-5-7-14)26(23,24)16-11-9-15(10-12-16)19(21)22/h3-7,9-12,17H,2,8,13H2,1H3/t17-/m1/s1.
What are the key properties of ethyl (2R)-2-(4-nitrophenyl)sulfonyl-4-phenylbutanoate?
ethyl (2R)-2-(4-nitrophenyl)sulfonyl-4-phenylbutanoate has a molecular weight of 377.42 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(4-nitrophenyl)sulfonyl-4-phenylbutanoate is sourced from PubChem (CID 91335332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).