ethyl 4,4-bis(benzenesulfonyl)-2-ethyl-2-nitrobutanoate

C20H23NO8S2 — CID 53343251

IUPACethyl 4,4-bis(benzenesulfonyl)-2-ethyl-2-nitrobutanoate
SMILESCCOC(=O)C(CC)(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C20H23NO8S2/c1-3-20(21(23)24,19(22)29-4-2)15-18(30(25,26)16-11-7-5-8-12-16)31(27,28)17-13-9-6-10-14-17/h5-14,18H,3-4,15H2,1-2H3
InChIKeyQKICXKDGYNVOJJ-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.64
Rot. Bonds10

About ethyl 4,4-bis(benzenesulfonyl)-2-ethyl-2-nitrobutanoate

ethyl 4,4-bis(benzenesulfonyl)-2-ethyl-2-nitrobutanoate (PubChem CID 53343251) has the molecular formula C20H23NO8S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is ethyl 4,4-bis(benzenesulfonyl)-2-ethyl-2-nitrobutanoate.

Molecular Properties

Compound Nameethyl 4,4-bis(benzenesulfonyl)-2-ethyl-2-nitrobutanoate
PubChem CID53343251
Molecular FormulaC20H23NO8S2
Molecular Weight469.54 g/mol
Exact Mass469.09
IUPAC Nameethyl 4,4-bis(benzenesulfonyl)-2-ethyl-2-nitrobutanoate
SMILESCCOC(=O)C(CC)(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C20H23NO8S2/c1-3-20(21(23)24,19(22)29-4-2)15-18(30(25,26)16-11-7-5-8-12-16)31(27,28)17-13-9-6-10-14-17/h5-14,18H,3-4,15H2,1-2H3
InChIKeyQKICXKDGYNVOJJ-UHFFFAOYSA-N
XLogP2.64
TPSA137.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.64
H-Bond Donors ≤ 50
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'}

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Related Compounds

ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyano-4,4-diethoxybutanoate
CID 11671058
ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
ethyl (2S)-2-nitro-2-phenylpropanoate
CID 129363800
ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate
CID 132609228
ethyl (2S)-4-(benzenesulfonyl)-2-nitrobutanoate
CID 125473025
[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]benzene
CID 71712705
ethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate
CID 102216457
ethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate
CID 13499024
ethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate
CID 134835548
ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-2,2-diethoxy-3-phenylbutanoate
CID 40733935
ethyl 4-(benzenesulfonyl)-4-cyano-3,3-dimethylbutanoate
CID 11130669
ethyl 2-(benzenesulfonyl)-3-methyl-2-methylsulfanylbutanoate
CID 15323079

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-bis(benzenesulfonyl)-2-ethyl-2-nitrobutanoate?
The IUPAC name of ethyl 4,4-bis(benzenesulfonyl)-2-ethyl-2-nitrobutanoate (CID 53343251) is ethyl 4,4-bis(benzenesulfonyl)-2-ethyl-2-nitrobutanoate.
What is the SMILES notation for ethyl 4,4-bis(benzenesulfonyl)-2-ethyl-2-nitrobutanoate?
The canonical SMILES for ethyl 4,4-bis(benzenesulfonyl)-2-ethyl-2-nitrobutanoate is CCOC(=O)C(CC)(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of ethyl 4,4-bis(benzenesulfonyl)-2-ethyl-2-nitrobutanoate?
The InChIKey is QKICXKDGYNVOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO8S2/c1-3-20(21(23)24,19(22)29-4-2)15-18(30(25,26)16-11-7-5-8-12-16)31(27,28)17-13-9-6-10-14-17/h5-14,18H,3-4,15H2,1-2H3.
What are the key properties of ethyl 4,4-bis(benzenesulfonyl)-2-ethyl-2-nitrobutanoate?
ethyl 4,4-bis(benzenesulfonyl)-2-ethyl-2-nitrobutanoate has a molecular weight of 469.54 g/mol, XLogP of 2.64, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-bis(benzenesulfonyl)-2-ethyl-2-nitrobutanoate is sourced from PubChem (CID 53343251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).