3-methoxypropyl methanesulfonate

C5H12O4S — CID 11693963

IUPAC3-methoxypropyl methanesulfonate
SMILESCOCCCOS(C)(=O)=O
InChIInChI=1S/C5H12O4S/c1-8-4-3-5-9-10(2,6)7/h3-5H2,1-2H3
InChIKeyFRQCAZXFZRBMRX-UHFFFAOYSA-N
MW168.21 g/mol
LogP-0.00
Rot. Bonds5

About 3-methoxypropyl methanesulfonate

3-methoxypropyl methanesulfonate (PubChem CID 11693963) has the molecular formula C5H12O4S and a molecular weight of 168.21 g/mol. Its IUPAC name is 3-methoxypropyl methanesulfonate.

Molecular Properties

Compound Name3-methoxypropyl methanesulfonate
PubChem CID11693963
Molecular FormulaC5H12O4S
Molecular Weight168.21 g/mol
Exact Mass168.05
IUPAC Name3-methoxypropyl methanesulfonate
SMILESCOCCCOS(C)(=O)=O
InChIInChI=1S/C5H12O4S/c1-8-4-3-5-9-10(2,6)7/h3-5H2,1-2H3
InChIKeyFRQCAZXFZRBMRX-UHFFFAOYSA-N
XLogP-0.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxypropyl methanesulfonate?
The IUPAC name of 3-methoxypropyl methanesulfonate (CID 11693963) is 3-methoxypropyl methanesulfonate.
What is the SMILES notation for 3-methoxypropyl methanesulfonate?
The canonical SMILES for 3-methoxypropyl methanesulfonate is COCCCOS(C)(=O)=O.
What is the InChIKey of 3-methoxypropyl methanesulfonate?
The InChIKey is FRQCAZXFZRBMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S/c1-8-4-3-5-9-10(2,6)7/h3-5H2,1-2H3.
What are the key properties of 3-methoxypropyl methanesulfonate?
3-methoxypropyl methanesulfonate has a molecular weight of 168.21 g/mol, XLogP of -0.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl methanesulfonate is sourced from PubChem (CID 11693963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).