methyl 2-methylsulfonylbutanoate

C6H12O4S — CID 22014275

IUPACmethyl 2-methylsulfonylbutanoate
SMILESCCC(C(=O)OC)S(C)(=O)=O
InChIInChI=1S/C6H12O4S/c1-4-5(6(7)10-2)11(3,8)9/h5H,4H2,1-3H3
InChIKeyIBZULKPXDNPKKC-UHFFFAOYSA-N
MW180.22 g/mol
LogP-0.02
Rot. Bonds3

About methyl 2-methylsulfonylbutanoate

methyl 2-methylsulfonylbutanoate (PubChem CID 22014275) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is methyl 2-methylsulfonylbutanoate.

Molecular Properties

Compound Namemethyl 2-methylsulfonylbutanoate
PubChem CID22014275
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Namemethyl 2-methylsulfonylbutanoate
SMILESCCC(C(=O)OC)S(C)(=O)=O
InChIInChI=1S/C6H12O4S/c1-4-5(6(7)10-2)11(3,8)9/h5H,4H2,1-3H3
InChIKeyIBZULKPXDNPKKC-UHFFFAOYSA-N
XLogP-0.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfonylbutanoate?
The IUPAC name of methyl 2-methylsulfonylbutanoate (CID 22014275) is methyl 2-methylsulfonylbutanoate.
What is the SMILES notation for methyl 2-methylsulfonylbutanoate?
The canonical SMILES for methyl 2-methylsulfonylbutanoate is CCC(C(=O)OC)S(C)(=O)=O.
What is the InChIKey of methyl 2-methylsulfonylbutanoate?
The InChIKey is IBZULKPXDNPKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-4-5(6(7)10-2)11(3,8)9/h5H,4H2,1-3H3.
What are the key properties of methyl 2-methylsulfonylbutanoate?
methyl 2-methylsulfonylbutanoate has a molecular weight of 180.22 g/mol, XLogP of -0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfonylbutanoate is sourced from PubChem (CID 22014275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).