ethyl 3-(benzenesulfonyl)-3-nitropropanoate

C11H13NO6S — CID 14489788

IUPACethyl 3-(benzenesulfonyl)-3-nitropropanoate
SMILESCCOC(=O)CC([N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H13NO6S/c1-2-18-11(13)8-10(12(14)15)19(16,17)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyKRFDLACPXZCVEN-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.02
Rot. Bonds6

About ethyl 3-(benzenesulfonyl)-3-nitropropanoate

ethyl 3-(benzenesulfonyl)-3-nitropropanoate (PubChem CID 14489788) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is ethyl 3-(benzenesulfonyl)-3-nitropropanoate.

Molecular Properties

Compound Nameethyl 3-(benzenesulfonyl)-3-nitropropanoate
PubChem CID14489788
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Nameethyl 3-(benzenesulfonyl)-3-nitropropanoate
SMILESCCOC(=O)CC([N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H13NO6S/c1-2-18-11(13)8-10(12(14)15)19(16,17)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyKRFDLACPXZCVEN-UHFFFAOYSA-N
XLogP1.02
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.02
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzenesulfonyl)-3-nitropropanoate?
The IUPAC name of ethyl 3-(benzenesulfonyl)-3-nitropropanoate (CID 14489788) is ethyl 3-(benzenesulfonyl)-3-nitropropanoate.
What is the SMILES notation for ethyl 3-(benzenesulfonyl)-3-nitropropanoate?
The canonical SMILES for ethyl 3-(benzenesulfonyl)-3-nitropropanoate is CCOC(=O)CC([N+](=O)[O-])S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 3-(benzenesulfonyl)-3-nitropropanoate?
The InChIKey is KRFDLACPXZCVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-2-18-11(13)8-10(12(14)15)19(16,17)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3.
What are the key properties of ethyl 3-(benzenesulfonyl)-3-nitropropanoate?
ethyl 3-(benzenesulfonyl)-3-nitropropanoate has a molecular weight of 287.29 g/mol, XLogP of 1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzenesulfonyl)-3-nitropropanoate is sourced from PubChem (CID 14489788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).