phenacyl 4-fluorobenzenesulfonate

C14H11FO4S — CID 86156367

IUPACphenacyl 4-fluorobenzenesulfonate
SMILESO=C(COS(=O)(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C14H11FO4S/c15-12-6-8-13(9-7-12)20(17,18)19-10-14(16)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyVCUDRGLKNAHOSX-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.41
Rot. Bonds5

About phenacyl 4-fluorobenzenesulfonate

phenacyl 4-fluorobenzenesulfonate (PubChem CID 86156367) has the molecular formula C14H11FO4S and a molecular weight of 294.30 g/mol. Its IUPAC name is phenacyl 4-fluorobenzenesulfonate.

Molecular Properties

Compound Namephenacyl 4-fluorobenzenesulfonate
PubChem CID86156367
Molecular FormulaC14H11FO4S
Molecular Weight294.30 g/mol
Exact Mass294.04
IUPAC Namephenacyl 4-fluorobenzenesulfonate
SMILESO=C(COS(=O)(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C14H11FO4S/c15-12-6-8-13(9-7-12)20(17,18)19-10-14(16)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyVCUDRGLKNAHOSX-UHFFFAOYSA-N
XLogP2.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

phenacyl 4-bromobenzenesulfonate
CID 71336543
phenacyl 3-nitrobenzenesulfonate
CID 71336544
2-hydroxyethyl 4-fluorobenzenesulfonate
CID 87089418
ethyl 4-fluorobenzenesulfonate
CID 15066302
2-phenacyloxy-1-phenylethanone
CID 12781821
(4-fluorophenyl)sulfonylmethyl 4-fluorobenzenesulfonate
CID 59087607
phenacyl 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 2357304
[2-(4-fluorophenyl)-2-oxoethyl] 3-phenylprop-2-ynoate
CID 102518021
[2-(4-fluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2665366
(3R)-4,4-bis(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylbutan-1-one
CID 132524867
Hydroxymethyl benzenesulfonate--aluminium (1/1)
CID 57354388
[3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate
CID 31391254

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-fluorobenzenesulfonate?
The IUPAC name of phenacyl 4-fluorobenzenesulfonate (CID 86156367) is phenacyl 4-fluorobenzenesulfonate.
What is the SMILES notation for phenacyl 4-fluorobenzenesulfonate?
The canonical SMILES for phenacyl 4-fluorobenzenesulfonate is O=C(COS(=O)(=O)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of phenacyl 4-fluorobenzenesulfonate?
The InChIKey is VCUDRGLKNAHOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO4S/c15-12-6-8-13(9-7-12)20(17,18)19-10-14(16)11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of phenacyl 4-fluorobenzenesulfonate?
phenacyl 4-fluorobenzenesulfonate has a molecular weight of 294.30 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-fluorobenzenesulfonate is sourced from PubChem (CID 86156367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).