methyl 5-methyl-5-methylsulfonylhexanoate

C9H18O4S — CID 58114697

IUPACmethyl 5-methyl-5-methylsulfonylhexanoate
SMILESCOC(=O)CCCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H18O4S/c1-9(2,14(4,11)12)7-5-6-8(10)13-3/h5-7H2,1-4H3
InChIKeyCZNHXVFQXUHYJL-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.15
Rot. Bonds5

About methyl 5-methyl-5-methylsulfonylhexanoate

methyl 5-methyl-5-methylsulfonylhexanoate (PubChem CID 58114697) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is methyl 5-methyl-5-methylsulfonylhexanoate.

Molecular Properties

Compound Namemethyl 5-methyl-5-methylsulfonylhexanoate
PubChem CID58114697
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Namemethyl 5-methyl-5-methylsulfonylhexanoate
SMILESCOC(=O)CCCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H18O4S/c1-9(2,14(4,11)12)7-5-6-8(10)13-3/h5-7H2,1-4H3
InChIKeyCZNHXVFQXUHYJL-UHFFFAOYSA-N
XLogP1.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-5-methylsulfonylhexanoate?
The IUPAC name of methyl 5-methyl-5-methylsulfonylhexanoate (CID 58114697) is methyl 5-methyl-5-methylsulfonylhexanoate.
What is the SMILES notation for methyl 5-methyl-5-methylsulfonylhexanoate?
The canonical SMILES for methyl 5-methyl-5-methylsulfonylhexanoate is COC(=O)CCCC(C)(C)S(C)(=O)=O.
What is the InChIKey of methyl 5-methyl-5-methylsulfonylhexanoate?
The InChIKey is CZNHXVFQXUHYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-9(2,14(4,11)12)7-5-6-8(10)13-3/h5-7H2,1-4H3.
What are the key properties of methyl 5-methyl-5-methylsulfonylhexanoate?
methyl 5-methyl-5-methylsulfonylhexanoate has a molecular weight of 222.31 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-5-methylsulfonylhexanoate is sourced from PubChem (CID 58114697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).