[methylsulfonyl-(3-oxocyclohexyl)methyl] acetate

C10H16O5S — CID 150195196

IUPAC[methylsulfonyl-(3-oxocyclohexyl)methyl] acetate
SMILESCC(=O)OC(C1CCCC(=O)C1)S(C)(=O)=O
InChIInChI=1S/C10H16O5S/c1-7(11)15-10(16(2,13)14)8-4-3-5-9(12)6-8/h8,10H,3-6H2,1-2H3
InChIKeyFOHLWDROBFFQKS-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.68
Rot. Bonds3

About [methylsulfonyl-(3-oxocyclohexyl)methyl] acetate

[methylsulfonyl-(3-oxocyclohexyl)methyl] acetate (PubChem CID 150195196) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is [methylsulfonyl-(3-oxocyclohexyl)methyl] acetate.

Molecular Properties

Compound Name[methylsulfonyl-(3-oxocyclohexyl)methyl] acetate
PubChem CID150195196
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Name[methylsulfonyl-(3-oxocyclohexyl)methyl] acetate
SMILESCC(=O)OC(C1CCCC(=O)C1)S(C)(=O)=O
InChIInChI=1S/C10H16O5S/c1-7(11)15-10(16(2,13)14)8-4-3-5-9(12)6-8/h8,10H,3-6H2,1-2H3
InChIKeyFOHLWDROBFFQKS-UHFFFAOYSA-N
XLogP0.68
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [methylsulfonyl-(3-oxocyclohexyl)methyl] acetate?
The IUPAC name of [methylsulfonyl-(3-oxocyclohexyl)methyl] acetate (CID 150195196) is [methylsulfonyl-(3-oxocyclohexyl)methyl] acetate.
What is the SMILES notation for [methylsulfonyl-(3-oxocyclohexyl)methyl] acetate?
The canonical SMILES for [methylsulfonyl-(3-oxocyclohexyl)methyl] acetate is CC(=O)OC(C1CCCC(=O)C1)S(C)(=O)=O.
What is the InChIKey of [methylsulfonyl-(3-oxocyclohexyl)methyl] acetate?
The InChIKey is FOHLWDROBFFQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c1-7(11)15-10(16(2,13)14)8-4-3-5-9(12)6-8/h8,10H,3-6H2,1-2H3.
What are the key properties of [methylsulfonyl-(3-oxocyclohexyl)methyl] acetate?
[methylsulfonyl-(3-oxocyclohexyl)methyl] acetate has a molecular weight of 248.30 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [methylsulfonyl-(3-oxocyclohexyl)methyl] acetate is sourced from PubChem (CID 150195196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).