4,4-dimethyl-3-(methylsulfonyloxymethyl)pentanoic acid

C9H18O5S — CID 166747011

IUPAC4,4-dimethyl-3-(methylsulfonyloxymethyl)pentanoic acid
SMILESCC(C)(C)C(COS(C)(=O)=O)CC(=O)O
InChIInChI=1S/C9H18O5S/c1-9(2,3)7(5-8(10)11)6-14-15(4,12)13/h7H,5-6H2,1-4H3,(H,10,11)
InChIKeyLUMAZHPNKMUQRE-UHFFFAOYSA-N
MW238.30 g/mol
LogP1.10
Rot. Bonds5

About 4,4-dimethyl-3-(methylsulfonyloxymethyl)pentanoic acid

4,4-dimethyl-3-(methylsulfonyloxymethyl)pentanoic acid (PubChem CID 166747011) has the molecular formula C9H18O5S and a molecular weight of 238.30 g/mol. Its IUPAC name is 4,4-dimethyl-3-(methylsulfonyloxymethyl)pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-3-(methylsulfonyloxymethyl)pentanoic acid
PubChem CID166747011
Molecular FormulaC9H18O5S
Molecular Weight238.30 g/mol
Exact Mass238.09
IUPAC Name4,4-dimethyl-3-(methylsulfonyloxymethyl)pentanoic acid
SMILESCC(C)(C)C(COS(C)(=O)=O)CC(=O)O
InChIInChI=1S/C9H18O5S/c1-9(2,3)7(5-8(10)11)6-14-15(4,12)13/h7H,5-6H2,1-4H3,(H,10,11)
InChIKeyLUMAZHPNKMUQRE-UHFFFAOYSA-N
XLogP1.10
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(aminomethyl)-3-methylsulfonyloxypropanoate
CID 96842470
4,4-dimethyl-3-(2-oxoethyl)pentanoic acid
CID 174460032
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 10753379
3-tert-butyl-6-(2-hydroxyethoxy)-6-oxohexanoic acid
CID 164741841
[3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate
CID 71337924
[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate
CID 97038452
4,4,4-trifluoro-3-(methoxymethyl)butanoic acid
CID 82405962
2-(1-hydroxy-2-methylsulfonyloxyethyl)hexanoic acid
CID 87961771
[2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate
CID 135122818
[(2S)-2-amino-3-hydroxy-4-methylsulfonyloxybutyl] methanesulfonate chloride
CID 159205538
3-[tert-butyl(dimethyl)silyl]-4-methylpentanoic acid
CID 141142277
(3-fluoro-2-hydroxypropyl) methanesulfonate
CID 130127423

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(methylsulfonyloxymethyl)pentanoic acid?
The IUPAC name of 4,4-dimethyl-3-(methylsulfonyloxymethyl)pentanoic acid (CID 166747011) is 4,4-dimethyl-3-(methylsulfonyloxymethyl)pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-3-(methylsulfonyloxymethyl)pentanoic acid?
The canonical SMILES for 4,4-dimethyl-3-(methylsulfonyloxymethyl)pentanoic acid is CC(C)(C)C(COS(C)(=O)=O)CC(=O)O.
What is the InChIKey of 4,4-dimethyl-3-(methylsulfonyloxymethyl)pentanoic acid?
The InChIKey is LUMAZHPNKMUQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5S/c1-9(2,3)7(5-8(10)11)6-14-15(4,12)13/h7H,5-6H2,1-4H3,(H,10,11).
What are the key properties of 4,4-dimethyl-3-(methylsulfonyloxymethyl)pentanoic acid?
4,4-dimethyl-3-(methylsulfonyloxymethyl)pentanoic acid has a molecular weight of 238.30 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(methylsulfonyloxymethyl)pentanoic acid is sourced from PubChem (CID 166747011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).