tert-butyl 2,2-dimethyl-3-methylsulfonyloxypropanoate

C10H20O5S — CID 121471937

IUPACtert-butyl 2,2-dimethyl-3-methylsulfonyloxypropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)COS(C)(=O)=O
InChIInChI=1S/C10H20O5S/c1-9(2,3)15-8(11)10(4,5)7-14-16(6,12)13/h7H2,1-6H3
InChIKeyFYAPOCVLYSKSBH-UHFFFAOYSA-N
MW252.33 g/mol
LogP1.33
Rot. Bonds4

About tert-butyl 2,2-dimethyl-3-methylsulfonyloxypropanoate

tert-butyl 2,2-dimethyl-3-methylsulfonyloxypropanoate (PubChem CID 121471937) has the molecular formula C10H20O5S and a molecular weight of 252.33 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-3-methylsulfonyloxypropanoate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-3-methylsulfonyloxypropanoate
PubChem CID121471937
Molecular FormulaC10H20O5S
Molecular Weight252.33 g/mol
Exact Mass252.10
IUPAC Nametert-butyl 2,2-dimethyl-3-methylsulfonyloxypropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)COS(C)(=O)=O
InChIInChI=1S/C10H20O5S/c1-9(2,3)15-8(11)10(4,5)7-14-16(6,12)13/h7H2,1-6H3
InChIKeyFYAPOCVLYSKSBH-UHFFFAOYSA-N
XLogP1.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 51.33
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

[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl] methanesulfonate
CID 89330129
tert-butyl 4-hydroxy-2,2-dimethylbutanoate
CID 150945134
tert-butyl 3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,2-dimethylpropanoate
CID 131991132
tert-butyl 2,2,4-trimethylpentanoate
CID 91303202
tert-butyl (2S)-2-(aminomethyl)-3-methylsulfonyloxypropanoate
CID 96842470
[(2S)-2-hydroxy-3-[methoxy(methyl)amino]-2-methyl-3-oxopropyl] methanesulfonate
CID 11253497
[2-methyl-2-(methylsulfonyloxymethyl)butyl] methanesulfonate
CID 131856273
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 10753379
tert-butyl (2S)-2-amino-4-methylsulfonyloxy-2-phenylbutanoate
CID 87270659
tert-butyl 6-hydroxy-2,2-dimethylhexanoate
CID 121332916
tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 164740946
2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 89421745

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-3-methylsulfonyloxypropanoate?
The IUPAC name of tert-butyl 2,2-dimethyl-3-methylsulfonyloxypropanoate (CID 121471937) is tert-butyl 2,2-dimethyl-3-methylsulfonyloxypropanoate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-3-methylsulfonyloxypropanoate?
The canonical SMILES for tert-butyl 2,2-dimethyl-3-methylsulfonyloxypropanoate is CC(C)(C)OC(=O)C(C)(C)COS(C)(=O)=O.
What is the InChIKey of tert-butyl 2,2-dimethyl-3-methylsulfonyloxypropanoate?
The InChIKey is FYAPOCVLYSKSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O5S/c1-9(2,3)15-8(11)10(4,5)7-14-16(6,12)13/h7H2,1-6H3.
What are the key properties of tert-butyl 2,2-dimethyl-3-methylsulfonyloxypropanoate?
tert-butyl 2,2-dimethyl-3-methylsulfonyloxypropanoate has a molecular weight of 252.33 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-3-methylsulfonyloxypropanoate is sourced from PubChem (CID 121471937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).