3-[2,4-bis(methylsulfonyl)phenyl]-4-methylpentan-2-one

C14H20O5S2 — CID 63196753

IUPAC3-[2,4-bis(methylsulfonyl)phenyl]-4-methylpentan-2-one
SMILESCC(=O)C(c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)C(C)C
InChIInChI=1S/C14H20O5S2/c1-9(2)14(10(3)15)12-7-6-11(20(4,16)17)8-13(12)21(5,18)19/h6-9,14H,1-5H3
InChIKeyKRMNMGQMLANOPG-UHFFFAOYSA-N
MW332.44 g/mol
LogP1.82
Rot. Bonds5

About 3-[2,4-bis(methylsulfonyl)phenyl]-4-methylpentan-2-one

3-[2,4-bis(methylsulfonyl)phenyl]-4-methylpentan-2-one (PubChem CID 63196753) has the molecular formula C14H20O5S2 and a molecular weight of 332.44 g/mol. Its IUPAC name is 3-[2,4-bis(methylsulfonyl)phenyl]-4-methylpentan-2-one.

Molecular Properties

Compound Name3-[2,4-bis(methylsulfonyl)phenyl]-4-methylpentan-2-one
PubChem CID63196753
Molecular FormulaC14H20O5S2
Molecular Weight332.44 g/mol
Exact Mass332.08
IUPAC Name3-[2,4-bis(methylsulfonyl)phenyl]-4-methylpentan-2-one
SMILESCC(=O)C(c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)C(C)C
InChIInChI=1S/C14H20O5S2/c1-9(2)14(10(3)15)12-7-6-11(20(4,16)17)8-13(12)21(5,18)19/h6-9,14H,1-5H3
InChIKeyKRMNMGQMLANOPG-UHFFFAOYSA-N
XLogP1.82
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(methylsulfonyl)phenyl]-4-methylpentan-2-one?
The IUPAC name of 3-[2,4-bis(methylsulfonyl)phenyl]-4-methylpentan-2-one (CID 63196753) is 3-[2,4-bis(methylsulfonyl)phenyl]-4-methylpentan-2-one.
What is the SMILES notation for 3-[2,4-bis(methylsulfonyl)phenyl]-4-methylpentan-2-one?
The canonical SMILES for 3-[2,4-bis(methylsulfonyl)phenyl]-4-methylpentan-2-one is CC(=O)C(c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)C(C)C.
What is the InChIKey of 3-[2,4-bis(methylsulfonyl)phenyl]-4-methylpentan-2-one?
The InChIKey is KRMNMGQMLANOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S2/c1-9(2)14(10(3)15)12-7-6-11(20(4,16)17)8-13(12)21(5,18)19/h6-9,14H,1-5H3.
What are the key properties of 3-[2,4-bis(methylsulfonyl)phenyl]-4-methylpentan-2-one?
3-[2,4-bis(methylsulfonyl)phenyl]-4-methylpentan-2-one has a molecular weight of 332.44 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(methylsulfonyl)phenyl]-4-methylpentan-2-one is sourced from PubChem (CID 63196753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).