2-(4-oxobut-1-enyl)benzenesulfonyl fluoride

C10H9FO3S — CID 170482138

IUPAC2-(4-oxobut-1-enyl)benzenesulfonyl fluoride
SMILESO=CCC=Cc1ccccc1S(=O)(=O)F
InChIInChI=1S/C10H9FO3S/c11-15(13,14)10-7-2-1-5-9(10)6-3-4-8-12/h1-3,5-8H,4H2
InChIKeyBJRJRVKNARMKON-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.95
Rot. Bonds4

About 2-(4-oxobut-1-enyl)benzenesulfonyl fluoride

2-(4-oxobut-1-enyl)benzenesulfonyl fluoride (PubChem CID 170482138) has the molecular formula C10H9FO3S and a molecular weight of 228.24 g/mol. Its IUPAC name is 2-(4-oxobut-1-enyl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name2-(4-oxobut-1-enyl)benzenesulfonyl fluoride
PubChem CID170482138
Molecular FormulaC10H9FO3S
Molecular Weight228.24 g/mol
Exact Mass228.03
IUPAC Name2-(4-oxobut-1-enyl)benzenesulfonyl fluoride
SMILESO=CCC=Cc1ccccc1S(=O)(=O)F
InChIInChI=1S/C10H9FO3S/c11-15(13,14)10-7-2-1-5-9(10)6-3-4-8-12/h1-3,5-8H,4H2
InChIKeyBJRJRVKNARMKON-UHFFFAOYSA-N
XLogP1.95
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzenesulfonic acid, 2-methyl-, methyl ester
CID 90076
Ethyl o-toluenesulphonate
CID 100987
2-Formylbenzene-1-sulfonyl fluoride
CID 53698204
2-Methylbenzenesulfonamide formaldehyde
CID 6451253
2,2-Dimethyl-3-[(4-methylbenzenesulfonyl)oxy]propanal
CID 12841992
Benzenesulfonyl fluoride, 2-ethyl-
CID 118705
Vinyl toluene sulfonate
CID 88303627
benzo[c][1,2]oxathiin S,S-dioxide
CID 129775075
2-Fluoroethyl 2-methylbenzenesulfonate
CID 15058621
2-Ethenylbenzenesulfonyl fluoride
CID 19936970
2-[(E)-2-phenylethenyl]benzenesulfonyl fluoride
CID 20351926
2-(Trifluoromethyl)benzenesulfonic acid ethyl ester
CID 22910451

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxobut-1-enyl)benzenesulfonyl fluoride?
The IUPAC name of 2-(4-oxobut-1-enyl)benzenesulfonyl fluoride (CID 170482138) is 2-(4-oxobut-1-enyl)benzenesulfonyl fluoride.
What is the SMILES notation for 2-(4-oxobut-1-enyl)benzenesulfonyl fluoride?
The canonical SMILES for 2-(4-oxobut-1-enyl)benzenesulfonyl fluoride is O=CCC=Cc1ccccc1S(=O)(=O)F.
What is the InChIKey of 2-(4-oxobut-1-enyl)benzenesulfonyl fluoride?
The InChIKey is BJRJRVKNARMKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO3S/c11-15(13,14)10-7-2-1-5-9(10)6-3-4-8-12/h1-3,5-8H,4H2.
What are the key properties of 2-(4-oxobut-1-enyl)benzenesulfonyl fluoride?
2-(4-oxobut-1-enyl)benzenesulfonyl fluoride has a molecular weight of 228.24 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxobut-1-enyl)benzenesulfonyl fluoride is sourced from PubChem (CID 170482138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).