(2-cyclopropyl-2-methylsulfonyloxyethyl) methanesulfonate

C7H14O6S2 — CID 87375365

IUPAC(2-cyclopropyl-2-methylsulfonyloxyethyl) methanesulfonate
SMILESCS(=O)(=O)OCC(OS(C)(=O)=O)C1CC1
InChIInChI=1S/C7H14O6S2/c1-14(8,9)12-5-7(6-3-4-6)13-15(2,10)11/h6-7H,3-5H2,1-2H3
InChIKeyZZXLSRMMDLSSFC-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.28
Rot. Bonds6

About (2-cyclopropyl-2-methylsulfonyloxyethyl) methanesulfonate

(2-cyclopropyl-2-methylsulfonyloxyethyl) methanesulfonate (PubChem CID 87375365) has the molecular formula C7H14O6S2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2-cyclopropyl-2-methylsulfonyloxyethyl) methanesulfonate.

Molecular Properties

Compound Name(2-cyclopropyl-2-methylsulfonyloxyethyl) methanesulfonate
PubChem CID87375365
Molecular FormulaC7H14O6S2
Molecular Weight258.32 g/mol
Exact Mass258.02
IUPAC Name(2-cyclopropyl-2-methylsulfonyloxyethyl) methanesulfonate
SMILESCS(=O)(=O)OCC(OS(C)(=O)=O)C1CC1
InChIInChI=1S/C7H14O6S2/c1-14(8,9)12-5-7(6-3-4-6)13-15(2,10)11/h6-7H,3-5H2,1-2H3
InChIKeyZZXLSRMMDLSSFC-UHFFFAOYSA-N
XLogP-0.28
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopropyl-2-methylsulfonyloxyethyl) methanesulfonate?
The IUPAC name of (2-cyclopropyl-2-methylsulfonyloxyethyl) methanesulfonate (CID 87375365) is (2-cyclopropyl-2-methylsulfonyloxyethyl) methanesulfonate.
What is the SMILES notation for (2-cyclopropyl-2-methylsulfonyloxyethyl) methanesulfonate?
The canonical SMILES for (2-cyclopropyl-2-methylsulfonyloxyethyl) methanesulfonate is CS(=O)(=O)OCC(OS(C)(=O)=O)C1CC1.
What is the InChIKey of (2-cyclopropyl-2-methylsulfonyloxyethyl) methanesulfonate?
The InChIKey is ZZXLSRMMDLSSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O6S2/c1-14(8,9)12-5-7(6-3-4-6)13-15(2,10)11/h6-7H,3-5H2,1-2H3.
What are the key properties of (2-cyclopropyl-2-methylsulfonyloxyethyl) methanesulfonate?
(2-cyclopropyl-2-methylsulfonyloxyethyl) methanesulfonate has a molecular weight of 258.32 g/mol, XLogP of -0.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopropyl-2-methylsulfonyloxyethyl) methanesulfonate is sourced from PubChem (CID 87375365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).