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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chloro-3-methylbutyl)-2,4-bis(methylsulfonyl)benzene
CID 63203249
1-(3-methylsulfonylphenyl)butan-1-one
CID 83957439
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 60629893
2,4-bis(methylsulfonyl)benzenethiol
CID 18512491
4-(2-methyl-4-methylsulfonylphenyl)butanoic acid
CID 117394411
N-[4,5-dimethyl-2-(2-oxopentyl)phenyl]-4-methylbenzenesulfonamide
CID 158359343
2-[2-(ethylamino)-4-methylsulfonylphenyl]ethanol
CID 70333749
N-(3-methylsulfonylphenyl)butanamide
CID 37391541
(2-iodo-4-methylsulfonylphenyl)methanol
CID 168954797
(2-amino-4-methylsulfonylphenyl)methanol
CID 139269655

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).