2-(benzenesulfonyl)ethyl 2-fluoroprop-2-enoate

C11H11FO4S — CID 171762692

IUPAC2-(benzenesulfonyl)ethyl 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H11FO4S/c1-9(12)11(13)16-7-8-17(14,15)10-5-3-2-4-6-10/h2-6H,1,7-8H2
InChIKeyUQXBPGNXFJQFEA-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.49
Rot. Bonds5

About 2-(benzenesulfonyl)ethyl 2-fluoroprop-2-enoate

2-(benzenesulfonyl)ethyl 2-fluoroprop-2-enoate (PubChem CID 171762692) has the molecular formula C11H11FO4S and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-(benzenesulfonyl)ethyl 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name2-(benzenesulfonyl)ethyl 2-fluoroprop-2-enoate
PubChem CID171762692
Molecular FormulaC11H11FO4S
Molecular Weight258.27 g/mol
Exact Mass258.04
IUPAC Name2-(benzenesulfonyl)ethyl 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H11FO4S/c1-9(12)11(13)16-7-8-17(14,15)10-5-3-2-4-6-10/h2-6H,1,7-8H2
InChIKeyUQXBPGNXFJQFEA-UHFFFAOYSA-N
XLogP1.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)ethyl 2-fluoroprop-2-enoate?
The IUPAC name of 2-(benzenesulfonyl)ethyl 2-fluoroprop-2-enoate (CID 171762692) is 2-(benzenesulfonyl)ethyl 2-fluoroprop-2-enoate.
What is the SMILES notation for 2-(benzenesulfonyl)ethyl 2-fluoroprop-2-enoate?
The canonical SMILES for 2-(benzenesulfonyl)ethyl 2-fluoroprop-2-enoate is C=C(F)C(=O)OCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)ethyl 2-fluoroprop-2-enoate?
The InChIKey is UQXBPGNXFJQFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO4S/c1-9(12)11(13)16-7-8-17(14,15)10-5-3-2-4-6-10/h2-6H,1,7-8H2.
What are the key properties of 2-(benzenesulfonyl)ethyl 2-fluoroprop-2-enoate?
2-(benzenesulfonyl)ethyl 2-fluoroprop-2-enoate has a molecular weight of 258.27 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)ethyl 2-fluoroprop-2-enoate is sourced from PubChem (CID 171762692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).