[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl] fluoromethanesulfonate

C9H17FO4S2 — CID 141109043

IUPAC[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl] fluoromethanesulfonate
SMILESCS(C)(OS(=O)(=O)CF)C1CCCCC1=O
InChIInChI=1S/C9H17FO4S2/c1-15(2,14-16(12,13)7-10)9-6-4-3-5-8(9)11/h9H,3-7H2,1-2H3
InChIKeyKASRUAHGLPWGJN-UHFFFAOYSA-N
MW272.36 g/mol
LogP1.75
Rot. Bonds4

About [dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl] fluoromethanesulfonate

[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl] fluoromethanesulfonate (PubChem CID 141109043) has the molecular formula C9H17FO4S2 and a molecular weight of 272.36 g/mol. Its IUPAC name is [dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl] fluoromethanesulfonate.

Molecular Properties

Compound Name[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl] fluoromethanesulfonate
PubChem CID141109043
Molecular FormulaC9H17FO4S2
Molecular Weight272.36 g/mol
Exact Mass272.06
IUPAC Name[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl] fluoromethanesulfonate
SMILESCS(C)(OS(=O)(=O)CF)C1CCCCC1=O
InChIInChI=1S/C9H17FO4S2/c1-15(2,14-16(12,13)7-10)9-6-4-3-5-8(9)11/h9H,3-7H2,1-2H3
InChIKeyKASRUAHGLPWGJN-UHFFFAOYSA-N
XLogP1.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl] fluoromethanesulfonate?
The IUPAC name of [dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl] fluoromethanesulfonate (CID 141109043) is [dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl] fluoromethanesulfonate.
What is the SMILES notation for [dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl] fluoromethanesulfonate?
The canonical SMILES for [dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl] fluoromethanesulfonate is CS(C)(OS(=O)(=O)CF)C1CCCCC1=O.
What is the InChIKey of [dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl] fluoromethanesulfonate?
The InChIKey is KASRUAHGLPWGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO4S2/c1-15(2,14-16(12,13)7-10)9-6-4-3-5-8(9)11/h9H,3-7H2,1-2H3.
What are the key properties of [dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl] fluoromethanesulfonate?
[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl] fluoromethanesulfonate has a molecular weight of 272.36 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl] fluoromethanesulfonate is sourced from PubChem (CID 141109043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).