1-[2,4-bis(methylsulfonyl)phenyl]pentan-2-one

C13H18O5S2 — CID 63199103

IUPAC1-[2,4-bis(methylsulfonyl)phenyl]pentan-2-one
SMILESCCCC(=O)Cc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O
InChIInChI=1S/C13H18O5S2/c1-4-5-11(14)8-10-6-7-12(19(2,15)16)9-13(10)20(3,17)18/h6-7,9H,4-5,8H2,1-3H3
InChIKeyJLANVIRFXMXZJG-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.41
Rot. Bonds6

About 1-[2,4-bis(methylsulfonyl)phenyl]pentan-2-one

1-[2,4-bis(methylsulfonyl)phenyl]pentan-2-one (PubChem CID 63199103) has the molecular formula C13H18O5S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[2,4-bis(methylsulfonyl)phenyl]pentan-2-one.

Molecular Properties

Compound Name1-[2,4-bis(methylsulfonyl)phenyl]pentan-2-one
PubChem CID63199103
Molecular FormulaC13H18O5S2
Molecular Weight318.42 g/mol
Exact Mass318.06
IUPAC Name1-[2,4-bis(methylsulfonyl)phenyl]pentan-2-one
SMILESCCCC(=O)Cc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O
InChIInChI=1S/C13H18O5S2/c1-4-5-11(14)8-10-6-7-12(19(2,15)16)9-13(10)20(3,17)18/h6-7,9H,4-5,8H2,1-3H3
InChIKeyJLANVIRFXMXZJG-UHFFFAOYSA-N
XLogP1.41
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(methylsulfonyl)phenyl]pentan-2-one?
The IUPAC name of 1-[2,4-bis(methylsulfonyl)phenyl]pentan-2-one (CID 63199103) is 1-[2,4-bis(methylsulfonyl)phenyl]pentan-2-one.
What is the SMILES notation for 1-[2,4-bis(methylsulfonyl)phenyl]pentan-2-one?
The canonical SMILES for 1-[2,4-bis(methylsulfonyl)phenyl]pentan-2-one is CCCC(=O)Cc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O.
What is the InChIKey of 1-[2,4-bis(methylsulfonyl)phenyl]pentan-2-one?
The InChIKey is JLANVIRFXMXZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S2/c1-4-5-11(14)8-10-6-7-12(19(2,15)16)9-13(10)20(3,17)18/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 1-[2,4-bis(methylsulfonyl)phenyl]pentan-2-one?
1-[2,4-bis(methylsulfonyl)phenyl]pentan-2-one has a molecular weight of 318.42 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(methylsulfonyl)phenyl]pentan-2-one is sourced from PubChem (CID 63199103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).