6-(4-methylsulfonylphenyl)sulfonylhexan-3-one

C13H18O5S2 — CID 106808579

IUPAC6-(4-methylsulfonylphenyl)sulfonylhexan-3-one
SMILESCCC(=O)CCCS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H18O5S2/c1-3-11(14)5-4-10-20(17,18)13-8-6-12(7-9-13)19(2,15)16/h6-9H,3-5,10H2,1-2H3
InChIKeyZXYBOEUKXNVMDK-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.62
Rot. Bonds7

About 6-(4-methylsulfonylphenyl)sulfonylhexan-3-one

6-(4-methylsulfonylphenyl)sulfonylhexan-3-one (PubChem CID 106808579) has the molecular formula C13H18O5S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 6-(4-methylsulfonylphenyl)sulfonylhexan-3-one.

Molecular Properties

Compound Name6-(4-methylsulfonylphenyl)sulfonylhexan-3-one
PubChem CID106808579
Molecular FormulaC13H18O5S2
Molecular Weight318.42 g/mol
Exact Mass318.06
IUPAC Name6-(4-methylsulfonylphenyl)sulfonylhexan-3-one
SMILESCCC(=O)CCCS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H18O5S2/c1-3-11(14)5-4-10-20(17,18)13-8-6-12(7-9-13)19(2,15)16/h6-9H,3-5,10H2,1-2H3
InChIKeyZXYBOEUKXNVMDK-UHFFFAOYSA-N
XLogP1.62
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-methylsulfonylphenoxy)hexan-3-one
CID 106801965
methyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate
CID 74762740
6-(2-nitrophenyl)sulfonylhexan-3-one
CID 106808564
6-[3-(trifluoromethyl)phenyl]sulfonylhexan-3-one
CID 106807681
6-(2-chlorophenyl)sulfonylhexan-3-one
CID 106807675
6-(2-fluorophenyl)sulfonylhexan-3-one
CID 106807678
methyl 4-(4-propanoylphenyl)sulfonylbutanoate
CID 82164580
N-methyl-2-(4-methylsulfonylphenyl)sulfonylethanamine
CID 64675325
methyl 4-(4-hydroxyphenyl)sulfonylbutanoate
CID 170957892
4-(4-methylsulfonylphenyl)butanamide
CID 66848825
6-propylsulfonylhexan-3-one
CID 106727029
1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one
CID 82164730

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylsulfonylphenyl)sulfonylhexan-3-one?
The IUPAC name of 6-(4-methylsulfonylphenyl)sulfonylhexan-3-one (CID 106808579) is 6-(4-methylsulfonylphenyl)sulfonylhexan-3-one.
What is the SMILES notation for 6-(4-methylsulfonylphenyl)sulfonylhexan-3-one?
The canonical SMILES for 6-(4-methylsulfonylphenyl)sulfonylhexan-3-one is CCC(=O)CCCS(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 6-(4-methylsulfonylphenyl)sulfonylhexan-3-one?
The InChIKey is ZXYBOEUKXNVMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S2/c1-3-11(14)5-4-10-20(17,18)13-8-6-12(7-9-13)19(2,15)16/h6-9H,3-5,10H2,1-2H3.
What are the key properties of 6-(4-methylsulfonylphenyl)sulfonylhexan-3-one?
6-(4-methylsulfonylphenyl)sulfonylhexan-3-one has a molecular weight of 318.42 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfonylphenyl)sulfonylhexan-3-one is sourced from PubChem (CID 106808579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).