methyl 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetate

C15H17FO5S — CID 67266827

IUPACmethyl 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetate
SMILESCOC(=O)C(F)(C1CCCC(=O)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H17FO5S/c1-21-14(18)15(16,11-6-5-7-12(17)10-11)22(19,20)13-8-3-2-4-9-13/h2-4,8-9,11H,5-7,10H2,1H3
InChIKeyCWOHRNZAZRISMH-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.06
Rot. Bonds4

About methyl 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetate

methyl 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetate (PubChem CID 67266827) has the molecular formula C15H17FO5S and a molecular weight of 328.36 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetate
PubChem CID67266827
Molecular FormulaC15H17FO5S
Molecular Weight328.36 g/mol
Exact Mass328.08
IUPAC Namemethyl 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetate
SMILESCOC(=O)C(F)(C1CCCC(=O)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H17FO5S/c1-21-14(18)15(16,11-6-5-7-12(17)10-11)22(19,20)13-8-3-2-4-9-13/h2-4,8-9,11H,5-7,10H2,1H3
InChIKeyCWOHRNZAZRISMH-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetate?
The IUPAC name of methyl 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetate (CID 67266827) is methyl 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetate is COC(=O)C(F)(C1CCCC(=O)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetate?
The InChIKey is CWOHRNZAZRISMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO5S/c1-21-14(18)15(16,11-6-5-7-12(17)10-11)22(19,20)13-8-3-2-4-9-13/h2-4,8-9,11H,5-7,10H2,1H3.
What are the key properties of methyl 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetate?
methyl 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetate has a molecular weight of 328.36 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetate is sourced from PubChem (CID 67266827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).