(2-methoxy-2-oxoethyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate

C7H12O7S — CID 59440623

IUPAC(2-methoxy-2-oxoethyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate
SMILESCOC(=O)COC(=O)C(C)(C)SOOO
InChIInChI=1S/C7H12O7S/c1-7(2,15-14-13-10)6(9)12-4-5(8)11-3/h10H,4H2,1-3H3
InChIKeyJLFVVHXAYKRFFQ-UHFFFAOYSA-N
MW240.23 g/mol
LogP0.55
Rot. Bonds6

About (2-methoxy-2-oxoethyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate

(2-methoxy-2-oxoethyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate (PubChem CID 59440623) has the molecular formula C7H12O7S and a molecular weight of 240.23 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate
PubChem CID59440623
Molecular FormulaC7H12O7S
Molecular Weight240.23 g/mol
Exact Mass240.03
IUPAC Name(2-methoxy-2-oxoethyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate
SMILESCOC(=O)COC(=O)C(C)(C)SOOO
InChIInChI=1S/C7H12O7S/c1-7(2,15-14-13-10)6(9)12-4-5(8)11-3/h10H,4H2,1-3H3
InChIKeyJLFVVHXAYKRFFQ-UHFFFAOYSA-N
XLogP0.55
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-methyl-2-(trioxidanylsulfanyl)propanoate
CID 59602173
2,2,3,3,4,4-hexafluoro-5-(2-methoxy-2-oxoethoxy)-5-oxopentanoic acid
CID 164746522
(2-methoxy-2-oxoethyl) 2-aminoacetate
CID 87368434
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814224
(2-methoxy-2-oxoethyl) 2-methylpropanoate
CID 18740014
methyl 2-prop-1-en-2-yloxyacetate
CID 90436519
(2-methoxy-2-oxoethyl) 2-hydroxypropanoate
CID 19788816
[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814235
(2-methoxy-2-oxoethyl) 4,4,4-trichlorobutanoate
CID 174612950
(2-methoxy-2-oxoethyl) 2-methylprop-2-enoate
CID 22289237
methyl 2-tert-butylsulfanyl-2-methylpropanoate
CID 116853921
methyl 4-hydroxy-4-hydroxysulfanylpentanoate
CID 137414269

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate?
The IUPAC name of (2-methoxy-2-oxoethyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate (CID 59440623) is (2-methoxy-2-oxoethyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate is COC(=O)COC(=O)C(C)(C)SOOO.
What is the InChIKey of (2-methoxy-2-oxoethyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate?
The InChIKey is JLFVVHXAYKRFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O7S/c1-7(2,15-14-13-10)6(9)12-4-5(8)11-3/h10H,4H2,1-3H3.
What are the key properties of (2-methoxy-2-oxoethyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate?
(2-methoxy-2-oxoethyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate has a molecular weight of 240.23 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate is sourced from PubChem (CID 59440623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).