ethyl 3-(benzenesulfonyl)-3-fluoro-3-nitropropanoate

C11H12FNO6S — CID 14489793

IUPACethyl 3-(benzenesulfonyl)-3-fluoro-3-nitropropanoate
SMILESCCOC(=O)CC(F)([N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12FNO6S/c1-2-19-10(14)8-11(12,13(15)16)20(17,18)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyXCRTUHRBPFMHLW-UHFFFAOYSA-N
MW305.28 g/mol
LogP1.31
Rot. Bonds6

About ethyl 3-(benzenesulfonyl)-3-fluoro-3-nitropropanoate

ethyl 3-(benzenesulfonyl)-3-fluoro-3-nitropropanoate (PubChem CID 14489793) has the molecular formula C11H12FNO6S and a molecular weight of 305.28 g/mol. Its IUPAC name is ethyl 3-(benzenesulfonyl)-3-fluoro-3-nitropropanoate.

Molecular Properties

Compound Nameethyl 3-(benzenesulfonyl)-3-fluoro-3-nitropropanoate
PubChem CID14489793
Molecular FormulaC11H12FNO6S
Molecular Weight305.28 g/mol
Exact Mass305.04
IUPAC Nameethyl 3-(benzenesulfonyl)-3-fluoro-3-nitropropanoate
SMILESCCOC(=O)CC(F)([N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12FNO6S/c1-2-19-10(14)8-11(12,13(15)16)20(17,18)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyXCRTUHRBPFMHLW-UHFFFAOYSA-N
XLogP1.31
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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-fluoro-3-nitropropanoate?
The IUPAC name of ethyl 3-(benzenesulfonyl)-3-fluoro-3-nitropropanoate (CID 14489793) is ethyl 3-(benzenesulfonyl)-3-fluoro-3-nitropropanoate.
What is the SMILES notation for ethyl 3-(benzenesulfonyl)-3-fluoro-3-nitropropanoate?
The canonical SMILES for ethyl 3-(benzenesulfonyl)-3-fluoro-3-nitropropanoate is CCOC(=O)CC(F)([N+](=O)[O-])S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 3-(benzenesulfonyl)-3-fluoro-3-nitropropanoate?
The InChIKey is XCRTUHRBPFMHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO6S/c1-2-19-10(14)8-11(12,13(15)16)20(17,18)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 3-(benzenesulfonyl)-3-fluoro-3-nitropropanoate?
ethyl 3-(benzenesulfonyl)-3-fluoro-3-nitropropanoate has a molecular weight of 305.28 g/mol, XLogP of 1.31, 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-fluoro-3-nitropropanoate is sourced from PubChem (CID 14489793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).