benzyl (Z)-3-(benzenesulfonyl)-3-fluoroprop-2-enoate

C16H13FO4S — CID 134921059

IUPACbenzyl (Z)-3-(benzenesulfonyl)-3-fluoroprop-2-enoate
SMILESO=C(/C=C(/F)S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C16H13FO4S/c17-15(22(19,20)14-9-5-2-6-10-14)11-16(18)21-12-13-7-3-1-4-8-13/h1-11H,12H2/b15-11-
InChIKeyAKJUBZDKDOWXNC-PTNGSMBKSA-N
MW320.34 g/mol
LogP3.01
Rot. Bonds5

About benzyl (Z)-3-(benzenesulfonyl)-3-fluoroprop-2-enoate

benzyl (Z)-3-(benzenesulfonyl)-3-fluoroprop-2-enoate (PubChem CID 134921059) has the molecular formula C16H13FO4S and a molecular weight of 320.34 g/mol. Its IUPAC name is benzyl (Z)-3-(benzenesulfonyl)-3-fluoroprop-2-enoate.

Molecular Properties

Compound Namebenzyl (Z)-3-(benzenesulfonyl)-3-fluoroprop-2-enoate
PubChem CID134921059
Molecular FormulaC16H13FO4S
Molecular Weight320.34 g/mol
Exact Mass320.05
IUPAC Namebenzyl (Z)-3-(benzenesulfonyl)-3-fluoroprop-2-enoate
SMILESO=C(/C=C(/F)S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C16H13FO4S/c17-15(22(19,20)14-9-5-2-6-10-14)11-16(18)21-12-13-7-3-1-4-8-13/h1-11H,12H2/b15-11-
InChIKeyAKJUBZDKDOWXNC-PTNGSMBKSA-N
XLogP3.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (Z)-3-(benzenesulfonyl)-3-fluoroprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-3-(benzenesulfonyl)-3-fluoroprop-2-enoate?
The IUPAC name of benzyl (Z)-3-(benzenesulfonyl)-3-fluoroprop-2-enoate (CID 134921059) is benzyl (Z)-3-(benzenesulfonyl)-3-fluoroprop-2-enoate.
What is the SMILES notation for benzyl (Z)-3-(benzenesulfonyl)-3-fluoroprop-2-enoate?
The canonical SMILES for benzyl (Z)-3-(benzenesulfonyl)-3-fluoroprop-2-enoate is O=C(/C=C(/F)S(=O)(=O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (Z)-3-(benzenesulfonyl)-3-fluoroprop-2-enoate?
The InChIKey is AKJUBZDKDOWXNC-PTNGSMBKSA-N. The full InChI is InChI=1S/C16H13FO4S/c17-15(22(19,20)14-9-5-2-6-10-14)11-16(18)21-12-13-7-3-1-4-8-13/h1-11H,12H2/b15-11-.
What are the key properties of benzyl (Z)-3-(benzenesulfonyl)-3-fluoroprop-2-enoate?
benzyl (Z)-3-(benzenesulfonyl)-3-fluoroprop-2-enoate has a molecular weight of 320.34 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-3-(benzenesulfonyl)-3-fluoroprop-2-enoate is sourced from PubChem (CID 134921059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).