methyl 2-fluoro-2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate

C15H16F2O5S — CID 67267364

IUPACmethyl 2-fluoro-2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate
SMILESCOC(=O)C(F)(C1CCCC(=O)C1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C15H16F2O5S/c1-22-14(19)15(17,10-4-2-6-12(18)8-10)23(20,21)13-7-3-5-11(16)9-13/h3,5,7,9-10H,2,4,6,8H2,1H3
InChIKeyANZRMHWRVYHBAG-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.20
Rot. Bonds4

About methyl 2-fluoro-2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate

methyl 2-fluoro-2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate (PubChem CID 67267364) has the molecular formula C15H16F2O5S and a molecular weight of 346.35 g/mol. Its IUPAC name is methyl 2-fluoro-2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate.

Molecular Properties

Compound Namemethyl 2-fluoro-2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate
PubChem CID67267364
Molecular FormulaC15H16F2O5S
Molecular Weight346.35 g/mol
Exact Mass346.07
IUPAC Namemethyl 2-fluoro-2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate
SMILESCOC(=O)C(F)(C1CCCC(=O)C1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C15H16F2O5S/c1-22-14(19)15(17,10-4-2-6-12(18)8-10)23(20,21)13-7-3-5-11(16)9-13/h3,5,7,9-10H,2,4,6,8H2,1H3
InChIKeyANZRMHWRVYHBAG-UHFFFAOYSA-N
XLogP2.20
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate?
The IUPAC name of methyl 2-fluoro-2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate (CID 67267364) is methyl 2-fluoro-2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate.
What is the SMILES notation for methyl 2-fluoro-2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate?
The canonical SMILES for methyl 2-fluoro-2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate is COC(=O)C(F)(C1CCCC(=O)C1)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of methyl 2-fluoro-2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate?
The InChIKey is ANZRMHWRVYHBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2O5S/c1-22-14(19)15(17,10-4-2-6-12(18)8-10)23(20,21)13-7-3-5-11(16)9-13/h3,5,7,9-10H,2,4,6,8H2,1H3.
What are the key properties of methyl 2-fluoro-2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate?
methyl 2-fluoro-2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate has a molecular weight of 346.35 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate is sourced from PubChem (CID 67267364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).