ethyl (2S)-4-(benzenesulfonyl)-2-nitrobutanoate

C12H15NO6S — CID 125473025

IUPACethyl (2S)-4-(benzenesulfonyl)-2-nitrobutanoate
SMILESCCOC(=O)[C@H](CCS(=O)(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H15NO6S/c1-2-19-12(14)11(13(15)16)8-9-20(17,18)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m0/s1
InChIKeyBLZVOQAGTVOHEW-NSHDSACASA-N
MW301.32 g/mol
LogP1.06
Rot. Bonds7

About ethyl (2S)-4-(benzenesulfonyl)-2-nitrobutanoate

ethyl (2S)-4-(benzenesulfonyl)-2-nitrobutanoate (PubChem CID 125473025) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is ethyl (2S)-4-(benzenesulfonyl)-2-nitrobutanoate.

Molecular Properties

Compound Nameethyl (2S)-4-(benzenesulfonyl)-2-nitrobutanoate
PubChem CID125473025
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Nameethyl (2S)-4-(benzenesulfonyl)-2-nitrobutanoate
SMILESCCOC(=O)[C@H](CCS(=O)(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H15NO6S/c1-2-19-12(14)11(13(15)16)8-9-20(17,18)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m0/s1
InChIKeyBLZVOQAGTVOHEW-NSHDSACASA-N
XLogP1.06
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.06
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

ethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-methylhexanoate
CID 101223009
ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
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2-(benzenesulfonyl)ethyl 2-pentyloctanoate
CID 166789192
ethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate
CID 3334065
ethanamine;nitromethylsulfonylbenzene
CID 19875086
ethyl 2-[[2-(benzenesulfonamido)-2-nitroethyl]amino]propanoate
CID 174467976
4-(4-nitrophenyl)sulfonylbutan-2-amine
CID 64645518
ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate
CID 129405127
ethyl 4-[2-(benzenesulfonyl)ethylsulfanyl]butanoate
CID 101023034
ethyl 2-(2-nitrophenyl)sulfonylpentanoate
CID 83037327
[(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate
CID 10690392
ethyl 2-(benzenesulfonyl)-4-phenylbutanoate
CID 102448987

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-(benzenesulfonyl)-2-nitrobutanoate?
The IUPAC name of ethyl (2S)-4-(benzenesulfonyl)-2-nitrobutanoate (CID 125473025) is ethyl (2S)-4-(benzenesulfonyl)-2-nitrobutanoate.
What is the SMILES notation for ethyl (2S)-4-(benzenesulfonyl)-2-nitrobutanoate?
The canonical SMILES for ethyl (2S)-4-(benzenesulfonyl)-2-nitrobutanoate is CCOC(=O)[C@H](CCS(=O)(=O)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of ethyl (2S)-4-(benzenesulfonyl)-2-nitrobutanoate?
The InChIKey is BLZVOQAGTVOHEW-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO6S/c1-2-19-12(14)11(13(15)16)8-9-20(17,18)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-4-(benzenesulfonyl)-2-nitrobutanoate?
ethyl (2S)-4-(benzenesulfonyl)-2-nitrobutanoate has a molecular weight of 301.32 g/mol, XLogP of 1.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-(benzenesulfonyl)-2-nitrobutanoate is sourced from PubChem (CID 125473025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).