2-[(3R)-4-ethoxy-3-(4-nitrophenyl)-4-oxobutyl]benzenesulfonic acid

C18H19NO7S — CID 141412342

IUPAC2-[(3R)-4-ethoxy-3-(4-nitrophenyl)-4-oxobutyl]benzenesulfonic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1S(=O)(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19NO7S/c1-2-26-18(20)16(13-7-10-15(11-8-13)19(21)22)12-9-14-5-3-4-6-17(14)27(23,24)25/h3-8,10-11,16H,2,9,12H2,1H3,(H,23,24,25)/t16-/m1/s1
InChIKeyZRVDLECNIYSWPI-MRXNPFEDSA-N
MW393.42 g/mol
LogP3.12
Rot. Bonds8

About 2-[(3R)-4-ethoxy-3-(4-nitrophenyl)-4-oxobutyl]benzenesulfonic acid

2-[(3R)-4-ethoxy-3-(4-nitrophenyl)-4-oxobutyl]benzenesulfonic acid (PubChem CID 141412342) has the molecular formula C18H19NO7S and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[(3R)-4-ethoxy-3-(4-nitrophenyl)-4-oxobutyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(3R)-4-ethoxy-3-(4-nitrophenyl)-4-oxobutyl]benzenesulfonic acid
PubChem CID141412342
Molecular FormulaC18H19NO7S
Molecular Weight393.42 g/mol
Exact Mass393.09
IUPAC Name2-[(3R)-4-ethoxy-3-(4-nitrophenyl)-4-oxobutyl]benzenesulfonic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1S(=O)(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19NO7S/c1-2-26-18(20)16(13-7-10-15(11-8-13)19(21)22)12-9-14-5-3-4-6-17(14)27(23,24)25/h3-8,10-11,16H,2,9,12H2,1H3,(H,23,24,25)/t16-/m1/s1
InChIKeyZRVDLECNIYSWPI-MRXNPFEDSA-N
XLogP3.12
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
ethyl 4-amino-2-(4-nitrophenyl)butanoate
CID 118348003
ethyl 2-(4-nitrophenyl)-8-phenylsulfanyloctanoate
CID 10318880
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate
CID 118347926
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
(4-nitrophenyl) 2-(4-nitrophenyl)hexanoate
CID 151237012
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
propan-2-yl 2-(4-nitrophenyl)butanoate
CID 70365783

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-ethoxy-3-(4-nitrophenyl)-4-oxobutyl]benzenesulfonic acid?
The IUPAC name of 2-[(3R)-4-ethoxy-3-(4-nitrophenyl)-4-oxobutyl]benzenesulfonic acid (CID 141412342) is 2-[(3R)-4-ethoxy-3-(4-nitrophenyl)-4-oxobutyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(3R)-4-ethoxy-3-(4-nitrophenyl)-4-oxobutyl]benzenesulfonic acid?
The canonical SMILES for 2-[(3R)-4-ethoxy-3-(4-nitrophenyl)-4-oxobutyl]benzenesulfonic acid is CCOC(=O)[C@H](CCc1ccccc1S(=O)(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(3R)-4-ethoxy-3-(4-nitrophenyl)-4-oxobutyl]benzenesulfonic acid?
The InChIKey is ZRVDLECNIYSWPI-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19NO7S/c1-2-26-18(20)16(13-7-10-15(11-8-13)19(21)22)12-9-14-5-3-4-6-17(14)27(23,24)25/h3-8,10-11,16H,2,9,12H2,1H3,(H,23,24,25)/t16-/m1/s1.
What are the key properties of 2-[(3R)-4-ethoxy-3-(4-nitrophenyl)-4-oxobutyl]benzenesulfonic acid?
2-[(3R)-4-ethoxy-3-(4-nitrophenyl)-4-oxobutyl]benzenesulfonic acid has a molecular weight of 393.42 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-ethoxy-3-(4-nitrophenyl)-4-oxobutyl]benzenesulfonic acid is sourced from PubChem (CID 141412342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).