methyl (1-methylsulfonylcyclopropyl)methanesulfonate

C6H12O5S2 — CID 175192040

IUPACmethyl (1-methylsulfonylcyclopropyl)methanesulfonate
SMILESCOS(=O)(=O)CC1(S(C)(=O)=O)CC1
InChIInChI=1S/C6H12O5S2/c1-11-13(9,10)5-6(3-4-6)12(2,7)8/h3-5H2,1-2H3
InChIKeyPXWXEELWQZPUGS-UHFFFAOYSA-N
MW228.29 g/mol
LogP-0.46
Rot. Bonds4

About methyl (1-methylsulfonylcyclopropyl)methanesulfonate

methyl (1-methylsulfonylcyclopropyl)methanesulfonate (PubChem CID 175192040) has the molecular formula C6H12O5S2 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl (1-methylsulfonylcyclopropyl)methanesulfonate.

Molecular Properties

Compound Namemethyl (1-methylsulfonylcyclopropyl)methanesulfonate
PubChem CID175192040
Molecular FormulaC6H12O5S2
Molecular Weight228.29 g/mol
Exact Mass228.01
IUPAC Namemethyl (1-methylsulfonylcyclopropyl)methanesulfonate
SMILESCOS(=O)(=O)CC1(S(C)(=O)=O)CC1
InChIInChI=1S/C6H12O5S2/c1-11-13(9,10)5-6(3-4-6)12(2,7)8/h3-5H2,1-2H3
InChIKeyPXWXEELWQZPUGS-UHFFFAOYSA-N
XLogP-0.46
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-0.46
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

(1-Methanesulfonylcyclopropyl)methanesulfonyl fluoride
CID 165899144
1-(Methylsulfonylmethyl)cyclopropane-1-thiol
CID 123220428
1-(Methylsulfanylmethyl)-1-methylsulfonylcyclopropane
CID 123677713
Methyl 3-methylsulfanylpropane-1-sulfonate
CID 139456844
(1-Ethylsulfonylcyclopropyl)methyl methanesulfonate
CID 146441911
(1-Methylsulfonylcyclopropyl)methyl methanesulfonate
CID 146442131
[1-(Methylsulfonylmethyl)cyclopropyl]methyl methanesulfonate
CID 151280570
2-Cyclopropylsulfonylpropyl methanesulfonate
CID 153461499
Methyl (1-cyclopropylsulfonylcyclopropyl)methanesulfonate
CID 169760002
Methyl 3-methylsulfonylpropane-1-sulfonate
CID 169896100
Ethyl (2-methylsulfonylcyclopropyl)methanesulfonate
CID 175179257
Methyl (1-tert-butylsulfonylcyclopropyl)methanesulfonate
CID 175182266

Frequently Asked Questions

What is the IUPAC name of methyl (1-methylsulfonylcyclopropyl)methanesulfonate?
The IUPAC name of methyl (1-methylsulfonylcyclopropyl)methanesulfonate (CID 175192040) is methyl (1-methylsulfonylcyclopropyl)methanesulfonate.
What is the SMILES notation for methyl (1-methylsulfonylcyclopropyl)methanesulfonate?
The canonical SMILES for methyl (1-methylsulfonylcyclopropyl)methanesulfonate is COS(=O)(=O)CC1(S(C)(=O)=O)CC1.
What is the InChIKey of methyl (1-methylsulfonylcyclopropyl)methanesulfonate?
The InChIKey is PXWXEELWQZPUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S2/c1-11-13(9,10)5-6(3-4-6)12(2,7)8/h3-5H2,1-2H3.
What are the key properties of methyl (1-methylsulfonylcyclopropyl)methanesulfonate?
methyl (1-methylsulfonylcyclopropyl)methanesulfonate has a molecular weight of 228.29 g/mol, XLogP of -0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1-methylsulfonylcyclopropyl)methanesulfonate is sourced from PubChem (CID 175192040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).