4-(4-oxocyclohexyl)sulfonylcyclohexan-1-one

C12H18O4S — CID 18359470

IUPAC4-(4-oxocyclohexyl)sulfonylcyclohexan-1-one
SMILESO=C1CCC(S(=O)(=O)C2CCC(=O)CC2)CC1
InChIInChI=1S/C12H18O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h11-12H,1-8H2
InChIKeyBUWJHYJXCPCNTD-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.42
Rot. Bonds2

About 4-(4-oxocyclohexyl)sulfonylcyclohexan-1-one

4-(4-oxocyclohexyl)sulfonylcyclohexan-1-one (PubChem CID 18359470) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 4-(4-oxocyclohexyl)sulfonylcyclohexan-1-one.

Molecular Properties

Compound Name4-(4-oxocyclohexyl)sulfonylcyclohexan-1-one
PubChem CID18359470
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name4-(4-oxocyclohexyl)sulfonylcyclohexan-1-one
SMILESO=C1CCC(S(=O)(=O)C2CCC(=O)CC2)CC1
InChIInChI=1S/C12H18O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h11-12H,1-8H2
InChIKeyBUWJHYJXCPCNTD-UHFFFAOYSA-N
XLogP1.42
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-oxocyclohexyl)sulfonylcyclohexan-1-one?
The IUPAC name of 4-(4-oxocyclohexyl)sulfonylcyclohexan-1-one (CID 18359470) is 4-(4-oxocyclohexyl)sulfonylcyclohexan-1-one.
What is the SMILES notation for 4-(4-oxocyclohexyl)sulfonylcyclohexan-1-one?
The canonical SMILES for 4-(4-oxocyclohexyl)sulfonylcyclohexan-1-one is O=C1CCC(S(=O)(=O)C2CCC(=O)CC2)CC1.
What is the InChIKey of 4-(4-oxocyclohexyl)sulfonylcyclohexan-1-one?
The InChIKey is BUWJHYJXCPCNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h11-12H,1-8H2.
What are the key properties of 4-(4-oxocyclohexyl)sulfonylcyclohexan-1-one?
4-(4-oxocyclohexyl)sulfonylcyclohexan-1-one has a molecular weight of 258.34 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxocyclohexyl)sulfonylcyclohexan-1-one is sourced from PubChem (CID 18359470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).