methyl 4-(4-propanoylphenyl)sulfonylbutanoate

C14H18O5S — CID 82164580

IUPACmethyl 4-(4-propanoylphenyl)sulfonylbutanoate
SMILESCCC(=O)c1ccc(S(=O)(=O)CCCC(=O)OC)cc1
InChIInChI=1S/C14H18O5S/c1-3-13(15)11-6-8-12(9-7-11)20(17,18)10-4-5-14(16)19-2/h6-9H,3-5,10H2,1-2H3
InChIKeyDAJPORLVSIUKSS-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.01
Rot. Bonds7

About methyl 4-(4-propanoylphenyl)sulfonylbutanoate

methyl 4-(4-propanoylphenyl)sulfonylbutanoate (PubChem CID 82164580) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 4-(4-propanoylphenyl)sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-(4-propanoylphenyl)sulfonylbutanoate
PubChem CID82164580
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Namemethyl 4-(4-propanoylphenyl)sulfonylbutanoate
SMILESCCC(=O)c1ccc(S(=O)(=O)CCCC(=O)OC)cc1
InChIInChI=1S/C14H18O5S/c1-3-13(15)11-6-8-12(9-7-11)20(17,18)10-4-5-14(16)19-2/h6-9H,3-5,10H2,1-2H3
InChIKeyDAJPORLVSIUKSS-UHFFFAOYSA-N
XLogP2.01
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate
CID 82550644
methyl 4-(4-hydroxyphenyl)sulfonylbutanoate
CID 170957892
methyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate
CID 74762740
methyl 4-(4-ethylsulfonylphenyl)butanoate
CID 98033395
1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one
CID 82164730
ethyl 2-(4-propanoylphenyl)sulfonylacetate
CID 82164552
methyl 3-(4-propylsulfonylphenyl)propanoate
CID 82550632
N-(2-methoxyethyl)-4-propanoylbenzenesulfonamide
CID 82164431
4-propanoylbenzenesulfonic acid
CID 151190628
6-(4-methylsulfonylphenyl)sulfonylhexan-3-one
CID 106808579
5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid
CID 82550629
4-propanoylbenzenesulfonamide
CID 70209431

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-propanoylphenyl)sulfonylbutanoate?
The IUPAC name of methyl 4-(4-propanoylphenyl)sulfonylbutanoate (CID 82164580) is methyl 4-(4-propanoylphenyl)sulfonylbutanoate.
What is the SMILES notation for methyl 4-(4-propanoylphenyl)sulfonylbutanoate?
The canonical SMILES for methyl 4-(4-propanoylphenyl)sulfonylbutanoate is CCC(=O)c1ccc(S(=O)(=O)CCCC(=O)OC)cc1.
What is the InChIKey of methyl 4-(4-propanoylphenyl)sulfonylbutanoate?
The InChIKey is DAJPORLVSIUKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-3-13(15)11-6-8-12(9-7-11)20(17,18)10-4-5-14(16)19-2/h6-9H,3-5,10H2,1-2H3.
What are the key properties of methyl 4-(4-propanoylphenyl)sulfonylbutanoate?
methyl 4-(4-propanoylphenyl)sulfonylbutanoate has a molecular weight of 298.36 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-propanoylphenyl)sulfonylbutanoate is sourced from PubChem (CID 82164580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).