3-(2-methylsulfonylethylsulfonyl)cyclohexan-1-one

C9H16O5S2 — CID 64724653

IUPAC3-(2-methylsulfonylethylsulfonyl)cyclohexan-1-one
SMILESCS(=O)(=O)CCS(=O)(=O)C1CCCC(=O)C1
InChIInChI=1S/C9H16O5S2/c1-15(11,12)5-6-16(13,14)9-4-2-3-8(10)7-9/h9H,2-7H2,1H3
InChIKeyPSTMYSABTUPOQQ-UHFFFAOYSA-N
MW268.36 g/mol
LogP-0.04
Rot. Bonds4

About 3-(2-methylsulfonylethylsulfonyl)cyclohexan-1-one

3-(2-methylsulfonylethylsulfonyl)cyclohexan-1-one (PubChem CID 64724653) has the molecular formula C9H16O5S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-(2-methylsulfonylethylsulfonyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(2-methylsulfonylethylsulfonyl)cyclohexan-1-one
PubChem CID64724653
Molecular FormulaC9H16O5S2
Molecular Weight268.36 g/mol
Exact Mass268.04
IUPAC Name3-(2-methylsulfonylethylsulfonyl)cyclohexan-1-one
SMILESCS(=O)(=O)CCS(=O)(=O)C1CCCC(=O)C1
InChIInChI=1S/C9H16O5S2/c1-15(11,12)5-6-16(13,14)9-4-2-3-8(10)7-9/h9H,2-7H2,1H3
InChIKeyPSTMYSABTUPOQQ-UHFFFAOYSA-N
XLogP-0.04
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfonylethylsulfonyl)cyclohexan-1-one?
The IUPAC name of 3-(2-methylsulfonylethylsulfonyl)cyclohexan-1-one (CID 64724653) is 3-(2-methylsulfonylethylsulfonyl)cyclohexan-1-one.
What is the SMILES notation for 3-(2-methylsulfonylethylsulfonyl)cyclohexan-1-one?
The canonical SMILES for 3-(2-methylsulfonylethylsulfonyl)cyclohexan-1-one is CS(=O)(=O)CCS(=O)(=O)C1CCCC(=O)C1.
What is the InChIKey of 3-(2-methylsulfonylethylsulfonyl)cyclohexan-1-one?
The InChIKey is PSTMYSABTUPOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S2/c1-15(11,12)5-6-16(13,14)9-4-2-3-8(10)7-9/h9H,2-7H2,1H3.
What are the key properties of 3-(2-methylsulfonylethylsulfonyl)cyclohexan-1-one?
3-(2-methylsulfonylethylsulfonyl)cyclohexan-1-one has a molecular weight of 268.36 g/mol, XLogP of -0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylethylsulfonyl)cyclohexan-1-one is sourced from PubChem (CID 64724653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).