3-methylsulfonyloxypropyl methanesulfonate

C5H12O6S2 — CID 27532

IUPAC3-methylsulfonyloxypropyl methanesulfonate
SMILESCS(=O)(=O)OCCCOS(C)(=O)=O
InChIInChI=1S/C5H12O6S2/c1-12(6,7)10-4-3-5-11-13(2,8)9/h3-5H2,1-2H3
InChIKeyMAIFZJHANFOZHK-UHFFFAOYSA-N
MW232.28 g/mol
LogP-0.67
Rot. Bonds6

About 3-methylsulfonyloxypropyl methanesulfonate

3-methylsulfonyloxypropyl methanesulfonate (PubChem CID 27532) has the molecular formula C5H12O6S2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-methylsulfonyloxypropyl methanesulfonate.

Molecular Properties

Compound Name3-methylsulfonyloxypropyl methanesulfonate
PubChem CID27532
Molecular FormulaC5H12O6S2
Molecular Weight232.28 g/mol
Exact Mass232.01
IUPAC Name3-methylsulfonyloxypropyl methanesulfonate
SMILESCS(=O)(=O)OCCCOS(C)(=O)=O
InChIInChI=1S/C5H12O6S2/c1-12(6,7)10-4-3-5-11-13(2,8)9/h3-5H2,1-2H3
InChIKeyMAIFZJHANFOZHK-UHFFFAOYSA-N
XLogP-0.67
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyloxypropyl methanesulfonate?
The IUPAC name of 3-methylsulfonyloxypropyl methanesulfonate (CID 27532) is 3-methylsulfonyloxypropyl methanesulfonate.
What is the SMILES notation for 3-methylsulfonyloxypropyl methanesulfonate?
The canonical SMILES for 3-methylsulfonyloxypropyl methanesulfonate is CS(=O)(=O)OCCCOS(C)(=O)=O.
What is the InChIKey of 3-methylsulfonyloxypropyl methanesulfonate?
The InChIKey is MAIFZJHANFOZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O6S2/c1-12(6,7)10-4-3-5-11-13(2,8)9/h3-5H2,1-2H3.
What are the key properties of 3-methylsulfonyloxypropyl methanesulfonate?
3-methylsulfonyloxypropyl methanesulfonate has a molecular weight of 232.28 g/mol, XLogP of -0.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyloxypropyl methanesulfonate is sourced from PubChem (CID 27532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).