ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate

C17H17NO8S — CID 7219295

IUPACethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate
SMILESCCOC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17NO8S/c1-3-24-17(19)12(2)25-14-8-10-16(11-9-14)27(22,23)26-15-6-4-13(5-7-15)18(20)21/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyDDLAQRWWNXBJJH-LBPRGKRZSA-N
MW395.39 g/mol
LogP2.69
Rot. Bonds8

About ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate

ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate (PubChem CID 7219295) has the molecular formula C17H17NO8S and a molecular weight of 395.39 g/mol. Its IUPAC name is ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate
PubChem CID7219295
Molecular FormulaC17H17NO8S
Molecular Weight395.39 g/mol
Exact Mass395.07
IUPAC Nameethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate
SMILESCCOC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17NO8S/c1-3-24-17(19)12(2)25-14-8-10-16(11-9-14)27(22,23)26-15-6-4-13(5-7-15)18(20)21/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyDDLAQRWWNXBJJH-LBPRGKRZSA-N
XLogP2.69
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.69
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate
CID 10687930
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
[4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate
CID 54228698
[4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate
CID 4849969
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate
CID 71372462
[4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate
CID 3441107
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
N-ethyl-2-(4-nitrophenoxy)propanamide
CID 4951333
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551
ethyl 2-[[2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 4565837

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate?
The IUPAC name of ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate (CID 7219295) is ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate.
What is the SMILES notation for ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate?
The canonical SMILES for ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate is CCOC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate?
The InChIKey is DDLAQRWWNXBJJH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17NO8S/c1-3-24-17(19)12(2)25-14-8-10-16(11-9-14)27(22,23)26-15-6-4-13(5-7-15)18(20)21/h4-12H,3H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate?
ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate has a molecular weight of 395.39 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate is sourced from PubChem (CID 7219295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).