1-[3-(2-hydroxy-2-propylpentyl)sulfonylphenyl]butan-1-one

C18H28O4S — CID 91013427

IUPAC1-[3-(2-hydroxy-2-propylpentyl)sulfonylphenyl]butan-1-one
SMILESCCCC(=O)c1cccc(S(=O)(=O)CC(O)(CCC)CCC)c1
InChIInChI=1S/C18H28O4S/c1-4-8-17(19)15-9-7-10-16(13-15)23(21,22)14-18(20,11-5-2)12-6-3/h7,9-10,13,20H,4-6,8,11-12,14H2,1-3H3
InChIKeyKYLRGLLHLIYLAT-UHFFFAOYSA-N
MW340.49 g/mol
LogP3.77
Rot. Bonds10

About 1-[3-(2-hydroxy-2-propylpentyl)sulfonylphenyl]butan-1-one

1-[3-(2-hydroxy-2-propylpentyl)sulfonylphenyl]butan-1-one (PubChem CID 91013427) has the molecular formula C18H28O4S and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[3-(2-hydroxy-2-propylpentyl)sulfonylphenyl]butan-1-one.

Molecular Properties

Compound Name1-[3-(2-hydroxy-2-propylpentyl)sulfonylphenyl]butan-1-one
PubChem CID91013427
Molecular FormulaC18H28O4S
Molecular Weight340.49 g/mol
Exact Mass340.17
IUPAC Name1-[3-(2-hydroxy-2-propylpentyl)sulfonylphenyl]butan-1-one
SMILESCCCC(=O)c1cccc(S(=O)(=O)CC(O)(CCC)CCC)c1
InChIInChI=1S/C18H28O4S/c1-4-8-17(19)15-9-7-10-16(13-15)23(21,22)14-18(20,11-5-2)12-6-3/h7,9-10,13,20H,4-6,8,11-12,14H2,1-3H3
InChIKeyKYLRGLLHLIYLAT-UHFFFAOYSA-N
XLogP3.77
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylsulfonylphenyl)butan-1-one
CID 83957439
1-(3-propan-2-ylsulfonylphenyl)butan-1-one
CID 83957507
3-butanoylbenzenesulfonamide
CID 63839666
1-(3-propylsulfonylphenyl)pentan-1-one
CID 83957480
1-(3-methylphenyl)butan-1-one
CID 4304992
1-(3-bromophenyl)butan-1-one
CID 18417701
1-[3-(dimethylamino)phenyl]butan-1-one
CID 67236885
3-butylsulfonylbenzoic acid
CID 43140519
1-[3-(2-hydroxyethylsulfonyl)phenyl]propan-1-one
CID 66838699
3-propanoylbenzenesulfonic acid
CID 148597255
3-heptylsulfonylbenzoic acid
CID 43322983
N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide
CID 65042545

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxy-2-propylpentyl)sulfonylphenyl]butan-1-one?
The IUPAC name of 1-[3-(2-hydroxy-2-propylpentyl)sulfonylphenyl]butan-1-one (CID 91013427) is 1-[3-(2-hydroxy-2-propylpentyl)sulfonylphenyl]butan-1-one.
What is the SMILES notation for 1-[3-(2-hydroxy-2-propylpentyl)sulfonylphenyl]butan-1-one?
The canonical SMILES for 1-[3-(2-hydroxy-2-propylpentyl)sulfonylphenyl]butan-1-one is CCCC(=O)c1cccc(S(=O)(=O)CC(O)(CCC)CCC)c1.
What is the InChIKey of 1-[3-(2-hydroxy-2-propylpentyl)sulfonylphenyl]butan-1-one?
The InChIKey is KYLRGLLHLIYLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4S/c1-4-8-17(19)15-9-7-10-16(13-15)23(21,22)14-18(20,11-5-2)12-6-3/h7,9-10,13,20H,4-6,8,11-12,14H2,1-3H3.
What are the key properties of 1-[3-(2-hydroxy-2-propylpentyl)sulfonylphenyl]butan-1-one?
1-[3-(2-hydroxy-2-propylpentyl)sulfonylphenyl]butan-1-one has a molecular weight of 340.49 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxy-2-propylpentyl)sulfonylphenyl]butan-1-one is sourced from PubChem (CID 91013427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).