3-methylsulfonylpropyl methanesulfonate

C5H12O5S2 — CID 10262758

IUPAC3-methylsulfonylpropyl methanesulfonate
SMILESCS(=O)(=O)CCCOS(C)(=O)=O
InChIInChI=1S/C5H12O5S2/c1-11(6,7)5-3-4-10-12(2,8)9/h3-5H2,1-2H3
InChIKeyBZQGPGKJLOOSFU-UHFFFAOYSA-N
MW216.28 g/mol
LogP-0.60
Rot. Bonds5

About 3-methylsulfonylpropyl methanesulfonate

3-methylsulfonylpropyl methanesulfonate (PubChem CID 10262758) has the molecular formula C5H12O5S2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-methylsulfonylpropyl methanesulfonate.

Molecular Properties

Compound Name3-methylsulfonylpropyl methanesulfonate
PubChem CID10262758
Molecular FormulaC5H12O5S2
Molecular Weight216.28 g/mol
Exact Mass216.01
IUPAC Name3-methylsulfonylpropyl methanesulfonate
SMILESCS(=O)(=O)CCCOS(C)(=O)=O
InChIInChI=1S/C5H12O5S2/c1-11(6,7)5-3-4-10-12(2,8)9/h3-5H2,1-2H3
InChIKeyBZQGPGKJLOOSFU-UHFFFAOYSA-N
XLogP-0.60
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylsulfonylpropyl methanesulfonate?
The IUPAC name of 3-methylsulfonylpropyl methanesulfonate (CID 10262758) is 3-methylsulfonylpropyl methanesulfonate.
What is the SMILES notation for 3-methylsulfonylpropyl methanesulfonate?
The canonical SMILES for 3-methylsulfonylpropyl methanesulfonate is CS(=O)(=O)CCCOS(C)(=O)=O.
What is the InChIKey of 3-methylsulfonylpropyl methanesulfonate?
The InChIKey is BZQGPGKJLOOSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O5S2/c1-11(6,7)5-3-4-10-12(2,8)9/h3-5H2,1-2H3.
What are the key properties of 3-methylsulfonylpropyl methanesulfonate?
3-methylsulfonylpropyl methanesulfonate has a molecular weight of 216.28 g/mol, XLogP of -0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylpropyl methanesulfonate is sourced from PubChem (CID 10262758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).