1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one

C13H18O4S — CID 82164730

IUPAC1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(S(=O)(=O)CCCO)cc1
InChIInChI=1S/C13H18O4S/c1-2-4-13(15)11-5-7-12(8-6-11)18(16,17)10-3-9-14/h5-8,14H,2-4,9-10H2,1H3
InChIKeyGHMJIFGQXMFKBQ-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.83
Rot. Bonds7

About 1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one

1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one (PubChem CID 82164730) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one
PubChem CID82164730
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(S(=O)(=O)CCCO)cc1
InChIInChI=1S/C13H18O4S/c1-2-4-13(15)11-5-7-12(8-6-11)18(16,17)10-3-9-14/h5-8,14H,2-4,9-10H2,1H3
InChIKeyGHMJIFGQXMFKBQ-UHFFFAOYSA-N
XLogP1.83
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid
CID 82550629
ethyl 2-(4-butanoylphenyl)sulfonylacetate
CID 82164709
methyl 4-(4-propanoylphenyl)sulfonylbutanoate
CID 82164580
1-(4-hexylsulfonylphenyl)-3-methylbutan-1-one
CID 94780157
1-[4-[(2-methylphenyl)methylsulfonyl]phenyl]butan-1-one
CID 94779610
5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid
CID 82502263
2-[(4-butanoylphenyl)sulfonylamino]acetic acid
CID 82164610
3-(4-methoxyphenyl)sulfonylpropan-1-ol
CID 18411970
6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one
CID 5006205
3-(4-phenylphenyl)sulfonylpropan-1-ol
CID 11659134
1-(4-methylsulfonylphenyl)octan-1-one
CID 86016646
1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylpropan-1-one
CID 5225625

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one?
The IUPAC name of 1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one (CID 82164730) is 1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one.
What is the SMILES notation for 1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one?
The canonical SMILES for 1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one is CCCC(=O)c1ccc(S(=O)(=O)CCCO)cc1.
What is the InChIKey of 1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one?
The InChIKey is GHMJIFGQXMFKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-2-4-13(15)11-5-7-12(8-6-11)18(16,17)10-3-9-14/h5-8,14H,2-4,9-10H2,1H3.
What are the key properties of 1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one?
1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one has a molecular weight of 270.35 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one is sourced from PubChem (CID 82164730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).