[(3-fluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate

C15H17FO5S — CID 150524223

IUPAC[(3-fluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate
SMILESCC(=O)OC(C1CCCC(=O)C1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C15H17FO5S/c1-10(17)21-15(11-4-2-6-13(18)8-11)22(19,20)14-7-3-5-12(16)9-14/h3,5,7,9,11,15H,2,4,6,8H2,1H3
InChIKeyICLWNJGEFMLUPW-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.25
Rot. Bonds4

About [(3-fluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate

[(3-fluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate (PubChem CID 150524223) has the molecular formula C15H17FO5S and a molecular weight of 328.36 g/mol. Its IUPAC name is [(3-fluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate.

Molecular Properties

Compound Name[(3-fluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate
PubChem CID150524223
Molecular FormulaC15H17FO5S
Molecular Weight328.36 g/mol
Exact Mass328.08
IUPAC Name[(3-fluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate
SMILESCC(=O)OC(C1CCCC(=O)C1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C15H17FO5S/c1-10(17)21-15(11-4-2-6-13(18)8-11)22(19,20)14-7-3-5-12(16)9-14/h3,5,7,9,11,15H,2,4,6,8H2,1H3
InChIKeyICLWNJGEFMLUPW-UHFFFAOYSA-N
XLogP2.25
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3-fluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate?
The IUPAC name of [(3-fluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate (CID 150524223) is [(3-fluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate.
What is the SMILES notation for [(3-fluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate?
The canonical SMILES for [(3-fluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate is CC(=O)OC(C1CCCC(=O)C1)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of [(3-fluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate?
The InChIKey is ICLWNJGEFMLUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO5S/c1-10(17)21-15(11-4-2-6-13(18)8-11)22(19,20)14-7-3-5-12(16)9-14/h3,5,7,9,11,15H,2,4,6,8H2,1H3.
What are the key properties of [(3-fluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate?
[(3-fluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate has a molecular weight of 328.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-fluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate is sourced from PubChem (CID 150524223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).