methyl 2-(2-methylsulfonyloxyphenyl)butanoate

C12H16O5S — CID 87442000

IUPACmethyl 2-(2-methylsulfonyloxyphenyl)butanoate
SMILESCCC(C(=O)OC)c1ccccc1OS(C)(=O)=O
InChIInChI=1S/C12H16O5S/c1-4-9(12(13)16-2)10-7-5-6-8-11(10)17-18(3,14)15/h5-9H,4H2,1-3H3
InChIKeySQOAVQPMMHQZPP-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.69
Rot. Bonds5

About methyl 2-(2-methylsulfonyloxyphenyl)butanoate

methyl 2-(2-methylsulfonyloxyphenyl)butanoate (PubChem CID 87442000) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is methyl 2-(2-methylsulfonyloxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(2-methylsulfonyloxyphenyl)butanoate
PubChem CID87442000
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Namemethyl 2-(2-methylsulfonyloxyphenyl)butanoate
SMILESCCC(C(=O)OC)c1ccccc1OS(C)(=O)=O
InChIInChI=1S/C12H16O5S/c1-4-9(12(13)16-2)10-7-5-6-8-11(10)17-18(3,14)15/h5-9H,4H2,1-3H3
InChIKeySQOAVQPMMHQZPP-UHFFFAOYSA-N
XLogP1.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-hydroxy-2-(2-methoxyphenyl)propanoate
CID 117244498
methyl 2-(2-methoxyphenyl)-4-methylpentanoate
CID 112508329
methyl 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoate
CID 106987838
2-(2-methylsulfonyloxyphenyl)-2-phenylmethoxyacetic acid
CID 23034370
methyl 2-(2-methylsulfonyloxyphenyl)acetate
CID 140986015
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methylsulfonyloxyphenyl)ethyl] acetate
CID 87298004
(2-hydroxyphenyl) methanesulfonate
CID 13248339
methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571
methyl 2-(1-benzothiophen-7-yl)butanoate
CID 81147486
methyl 2-aminooxy-2-(2-methoxyphenyl)acetate
CID 105464749
methyl 2-(2,4-dimethylphenyl)butanoate
CID 62802002
methyl (2S)-2-(2-methoxyphenyl)propanoate
CID 12867082

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylsulfonyloxyphenyl)butanoate?
The IUPAC name of methyl 2-(2-methylsulfonyloxyphenyl)butanoate (CID 87442000) is methyl 2-(2-methylsulfonyloxyphenyl)butanoate.
What is the SMILES notation for methyl 2-(2-methylsulfonyloxyphenyl)butanoate?
The canonical SMILES for methyl 2-(2-methylsulfonyloxyphenyl)butanoate is CCC(C(=O)OC)c1ccccc1OS(C)(=O)=O.
What is the InChIKey of methyl 2-(2-methylsulfonyloxyphenyl)butanoate?
The InChIKey is SQOAVQPMMHQZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-4-9(12(13)16-2)10-7-5-6-8-11(10)17-18(3,14)15/h5-9H,4H2,1-3H3.
What are the key properties of methyl 2-(2-methylsulfonyloxyphenyl)butanoate?
methyl 2-(2-methylsulfonyloxyphenyl)butanoate has a molecular weight of 272.32 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylsulfonyloxyphenyl)butanoate is sourced from PubChem (CID 87442000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).