1-(3-propylsulfonylphenyl)pentan-1-one

C14H20O3S — CID 83957480

IUPAC1-(3-propylsulfonylphenyl)pentan-1-one
SMILESCCCCC(=O)c1cccc(S(=O)(=O)CCC)c1
InChIInChI=1S/C14H20O3S/c1-3-5-9-14(15)12-7-6-8-13(11-12)18(16,17)10-4-2/h6-8,11H,3-5,9-10H2,1-2H3
InChIKeyNMXUFJQKTAYLRL-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.24
Rot. Bonds7

About 1-(3-propylsulfonylphenyl)pentan-1-one

1-(3-propylsulfonylphenyl)pentan-1-one (PubChem CID 83957480) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-(3-propylsulfonylphenyl)pentan-1-one.

Molecular Properties

Compound Name1-(3-propylsulfonylphenyl)pentan-1-one
PubChem CID83957480
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name1-(3-propylsulfonylphenyl)pentan-1-one
SMILESCCCCC(=O)c1cccc(S(=O)(=O)CCC)c1
InChIInChI=1S/C14H20O3S/c1-3-5-9-14(15)12-7-6-8-13(11-12)18(16,17)10-4-2/h6-8,11H,3-5,9-10H2,1-2H3
InChIKeyNMXUFJQKTAYLRL-UHFFFAOYSA-N
XLogP3.24
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 43140519
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CID 66838699
1-(3-methylsulfonylphenyl)butan-1-one
CID 83957439
3-butanoylbenzenesulfonamide
CID 63839666
1-[3-(2-hydroxy-2-propylpentyl)sulfonylphenyl]butan-1-one
CID 91013427
5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid
CID 82550629
1-(3-propan-2-ylsulfonylphenyl)butan-1-one
CID 83957507
ethane;1-phenylpentan-1-one
CID 143728184
1-(3-bromophenyl)dodecan-1-one
CID 146009457
1-(3-acetylphenyl)nonan-1-one
CID 159969230
3-propanoylbenzenesulfonic acid
CID 148597255

Frequently Asked Questions

What is the IUPAC name of 1-(3-propylsulfonylphenyl)pentan-1-one?
The IUPAC name of 1-(3-propylsulfonylphenyl)pentan-1-one (CID 83957480) is 1-(3-propylsulfonylphenyl)pentan-1-one.
What is the SMILES notation for 1-(3-propylsulfonylphenyl)pentan-1-one?
The canonical SMILES for 1-(3-propylsulfonylphenyl)pentan-1-one is CCCCC(=O)c1cccc(S(=O)(=O)CCC)c1.
What is the InChIKey of 1-(3-propylsulfonylphenyl)pentan-1-one?
The InChIKey is NMXUFJQKTAYLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-3-5-9-14(15)12-7-6-8-13(11-12)18(16,17)10-4-2/h6-8,11H,3-5,9-10H2,1-2H3.
What are the key properties of 1-(3-propylsulfonylphenyl)pentan-1-one?
1-(3-propylsulfonylphenyl)pentan-1-one has a molecular weight of 268.38 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propylsulfonylphenyl)pentan-1-one is sourced from PubChem (CID 83957480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).