methyl 4-(4-methylsulfonylphenyl)butanoate

C12H16O4S — CID 98784574

IUPACmethyl 4-(4-methylsulfonylphenyl)butanoate
SMILESCOC(=O)CCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H16O4S/c1-16-12(13)5-3-4-10-6-8-11(9-7-10)17(2,14)15/h6-9H,3-5H2,1-2H3
InChIKeyXQUVGRMRBKPNBM-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.59
Rot. Bonds5

About methyl 4-(4-methylsulfonylphenyl)butanoate

methyl 4-(4-methylsulfonylphenyl)butanoate (PubChem CID 98784574) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is methyl 4-(4-methylsulfonylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-methylsulfonylphenyl)butanoate
PubChem CID98784574
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Namemethyl 4-(4-methylsulfonylphenyl)butanoate
SMILESCOC(=O)CCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H16O4S/c1-16-12(13)5-3-4-10-6-8-11(9-7-10)17(2,14)15/h6-9H,3-5H2,1-2H3
InChIKeyXQUVGRMRBKPNBM-UHFFFAOYSA-N
XLogP1.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-ethylsulfonylphenyl)butanoate
CID 98033395
4-(4-methylsulfonylphenyl)butanamide
CID 66848825
methyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate
CID 74762740
methyl 4-(4-methylsulfonylanilino)butanoate
CID 43216471
methyl 4-[4-(2-bromoethyl)phenyl]butanoate
CID 174537803
methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 62403473
5-(4-methylsulfonylphenyl)pentanoic acid
CID 98784573
methyl 3-(4-propylsulfonylphenyl)propanoate
CID 82550632
methyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate
CID 59546172
1-(4-bromobutyl)-4-methylsulfonylbenzene
CID 83967555
methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate
CID 60782665
methyl 4-[[1-hydroxy-3-[4-(4-methylsulfonylphenyl)phenyl]propan-2-yl]amino]butanoate
CID 123256147

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylsulfonylphenyl)butanoate?
The IUPAC name of methyl 4-(4-methylsulfonylphenyl)butanoate (CID 98784574) is methyl 4-(4-methylsulfonylphenyl)butanoate.
What is the SMILES notation for methyl 4-(4-methylsulfonylphenyl)butanoate?
The canonical SMILES for methyl 4-(4-methylsulfonylphenyl)butanoate is COC(=O)CCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-(4-methylsulfonylphenyl)butanoate?
The InChIKey is XQUVGRMRBKPNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-16-12(13)5-3-4-10-6-8-11(9-7-10)17(2,14)15/h6-9H,3-5H2,1-2H3.
What are the key properties of methyl 4-(4-methylsulfonylphenyl)butanoate?
methyl 4-(4-methylsulfonylphenyl)butanoate has a molecular weight of 256.32 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylsulfonylphenyl)butanoate is sourced from PubChem (CID 98784574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).