methylsulfonyl 2-methylpropanoate

C5H10O4S — CID 12759517

IUPACmethylsulfonyl 2-methylpropanoate
SMILESCC(C)C(=O)OS(C)(=O)=O
InChIInChI=1S/C5H10O4S/c1-4(2)5(6)9-10(3,7)8/h4H,1-3H3
InChIKeySAAZHGJKQDDLQE-UHFFFAOYSA-N
MW166.20 g/mol
LogP0.15
Rot. Bonds2

About methylsulfonyl 2-methylpropanoate

methylsulfonyl 2-methylpropanoate (PubChem CID 12759517) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is methylsulfonyl 2-methylpropanoate.

Molecular Properties

Compound Namemethylsulfonyl 2-methylpropanoate
PubChem CID12759517
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Namemethylsulfonyl 2-methylpropanoate
SMILESCC(C)C(=O)OS(C)(=O)=O
InChIInChI=1S/C5H10O4S/c1-4(2)5(6)9-10(3,7)8/h4H,1-3H3
InChIKeySAAZHGJKQDDLQE-UHFFFAOYSA-N
XLogP0.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methylsulfonyl 2-methylpropanoate?
The IUPAC name of methylsulfonyl 2-methylpropanoate (CID 12759517) is methylsulfonyl 2-methylpropanoate.
What is the SMILES notation for methylsulfonyl 2-methylpropanoate?
The canonical SMILES for methylsulfonyl 2-methylpropanoate is CC(C)C(=O)OS(C)(=O)=O.
What is the InChIKey of methylsulfonyl 2-methylpropanoate?
The InChIKey is SAAZHGJKQDDLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-4(2)5(6)9-10(3,7)8/h4H,1-3H3.
What are the key properties of methylsulfonyl 2-methylpropanoate?
methylsulfonyl 2-methylpropanoate has a molecular weight of 166.20 g/mol, XLogP of 0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl 2-methylpropanoate is sourced from PubChem (CID 12759517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).