[(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclohexyl]methyl] acetate

C15H17FO5S — CID 174522215

IUPAC[(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclohexyl]methyl] acetate
SMILESCC(=O)O[C@](F)([C@H]1CCCC(=O)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H17FO5S/c1-11(17)21-15(16,12-6-5-7-13(18)10-12)22(19,20)14-8-3-2-4-9-14/h2-4,8-9,12H,5-7,10H2,1H3/t12-,15+/m0/s1
InChIKeyPDIPREQBAUZMJC-SWLSCSKDSA-N
MW328.36 g/mol
LogP2.41
Rot. Bonds4

About [(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclohexyl]methyl] acetate

[(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclohexyl]methyl] acetate (PubChem CID 174522215) has the molecular formula C15H17FO5S and a molecular weight of 328.36 g/mol. Its IUPAC name is [(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclohexyl]methyl] acetate.

Molecular Properties

Compound Name[(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclohexyl]methyl] acetate
PubChem CID174522215
Molecular FormulaC15H17FO5S
Molecular Weight328.36 g/mol
Exact Mass328.08
IUPAC Name[(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclohexyl]methyl] acetate
SMILESCC(=O)O[C@](F)([C@H]1CCCC(=O)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H17FO5S/c1-11(17)21-15(16,12-6-5-7-13(18)10-12)22(19,20)14-8-3-2-4-9-14/h2-4,8-9,12H,5-7,10H2,1H3/t12-,15+/m0/s1
InChIKeyPDIPREQBAUZMJC-SWLSCSKDSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclohexyl]methyl] acetate?
The IUPAC name of [(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclohexyl]methyl] acetate (CID 174522215) is [(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclohexyl]methyl] acetate.
What is the SMILES notation for [(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclohexyl]methyl] acetate?
The canonical SMILES for [(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclohexyl]methyl] acetate is CC(=O)O[C@](F)([C@H]1CCCC(=O)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclohexyl]methyl] acetate?
The InChIKey is PDIPREQBAUZMJC-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H17FO5S/c1-11(17)21-15(16,12-6-5-7-13(18)10-12)22(19,20)14-8-3-2-4-9-14/h2-4,8-9,12H,5-7,10H2,1H3/t12-,15+/m0/s1.
What are the key properties of [(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclohexyl]methyl] acetate?
[(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclohexyl]methyl] acetate has a molecular weight of 328.36 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclohexyl]methyl] acetate is sourced from PubChem (CID 174522215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).