5-(4-methylsulfonylphenyl)heptan-2-one

C14H20O3S — CID 83926296

IUPAC5-(4-methylsulfonylphenyl)heptan-2-one
SMILESCCC(CCC(C)=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H20O3S/c1-4-12(6-5-11(2)15)13-7-9-14(10-8-13)18(3,16)17/h7-10,12H,4-6H2,1-3H3
InChIKeyHHBRYHSPTZIEKT-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.95
Rot. Bonds6

About 5-(4-methylsulfonylphenyl)heptan-2-one

5-(4-methylsulfonylphenyl)heptan-2-one (PubChem CID 83926296) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)heptan-2-one.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)heptan-2-one
PubChem CID83926296
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name5-(4-methylsulfonylphenyl)heptan-2-one
SMILESCCC(CCC(C)=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H20O3S/c1-4-12(6-5-11(2)15)13-7-9-14(10-8-13)18(3,16)17/h7-10,12H,4-6H2,1-3H3
InChIKeyHHBRYHSPTZIEKT-UHFFFAOYSA-N
XLogP2.95
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)heptan-2-one?
The IUPAC name of 5-(4-methylsulfonylphenyl)heptan-2-one (CID 83926296) is 5-(4-methylsulfonylphenyl)heptan-2-one.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)heptan-2-one?
The canonical SMILES for 5-(4-methylsulfonylphenyl)heptan-2-one is CCC(CCC(C)=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)heptan-2-one?
The InChIKey is HHBRYHSPTZIEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-4-12(6-5-11(2)15)13-7-9-14(10-8-13)18(3,16)17/h7-10,12H,4-6H2,1-3H3.
What are the key properties of 5-(4-methylsulfonylphenyl)heptan-2-one?
5-(4-methylsulfonylphenyl)heptan-2-one has a molecular weight of 268.38 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)heptan-2-one is sourced from PubChem (CID 83926296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).