methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate

C12H16O6S2 — CID 63237942

IUPACmethyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate
SMILESCOC(=O)CC(C)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H16O6S2/c1-9(8-12(13)18-2)20(16,17)11-6-4-10(5-7-11)19(3,14)15/h4-7,9H,8H2,1-3H3
InChIKeyXUUVFXNZWAIRAH-UHFFFAOYSA-N
MW320.39 g/mol
LogP0.82
Rot. Bonds5

About methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate

methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate (PubChem CID 63237942) has the molecular formula C12H16O6S2 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate
PubChem CID63237942
Molecular FormulaC12H16O6S2
Molecular Weight320.39 g/mol
Exact Mass320.04
IUPAC Namemethyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate
SMILESCOC(=O)CC(C)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H16O6S2/c1-9(8-12(13)18-2)20(16,17)11-6-4-10(5-7-11)19(3,14)15/h4-7,9H,8H2,1-3H3
InChIKeyXUUVFXNZWAIRAH-UHFFFAOYSA-N
XLogP0.82
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate
CID 171238940
methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 171245659
ethyl 3-(4-methylphenyl)sulfonylbutanoate
CID 54941265
methyl 3-amino-3-(benzenesulfonyl)propanoate
CID 174645699
methyl 3-(2-fluorophenyl)sulfonylbutanoate
CID 43536491
methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
CID 10378536
methyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate
CID 10566921
methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate
CID 60782665
3-(4-methylphenyl)sulfonylbutanoic acid
CID 15758469
methyl 4-(4-methylsulfonylphenyl)butanoate
CID 98784574
(2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate
CID 42404573
methyl 6-hydroxy-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate
CID 23503081

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate?
The IUPAC name of methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate (CID 63237942) is methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate.
What is the SMILES notation for methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate?
The canonical SMILES for methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate is COC(=O)CC(C)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate?
The InChIKey is XUUVFXNZWAIRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6S2/c1-9(8-12(13)18-2)20(16,17)11-6-4-10(5-7-11)19(3,14)15/h4-7,9H,8H2,1-3H3.
What are the key properties of methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate?
methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate has a molecular weight of 320.39 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate is sourced from PubChem (CID 63237942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).