methyl 3-methoxypropane-1-sulfonate

C5H12O4S — CID 59109575

IUPACmethyl 3-methoxypropane-1-sulfonate
SMILESCOCCCS(=O)(=O)OC
InChIInChI=1S/C5H12O4S/c1-8-4-3-5-10(6,7)9-2/h3-5H2,1-2H3
InChIKeyGIDRXUQBVCJEDF-UHFFFAOYSA-N
MW168.21 g/mol
LogP-0.00
Rot. Bonds5

About methyl 3-methoxypropane-1-sulfonate

methyl 3-methoxypropane-1-sulfonate (PubChem CID 59109575) has the molecular formula C5H12O4S and a molecular weight of 168.21 g/mol. Its IUPAC name is methyl 3-methoxypropane-1-sulfonate.

Molecular Properties

Compound Namemethyl 3-methoxypropane-1-sulfonate
PubChem CID59109575
Molecular FormulaC5H12O4S
Molecular Weight168.21 g/mol
Exact Mass168.05
IUPAC Namemethyl 3-methoxypropane-1-sulfonate
SMILESCOCCCS(=O)(=O)OC
InChIInChI=1S/C5H12O4S/c1-8-4-3-5-10(6,7)9-2/h3-5H2,1-2H3
InChIKeyGIDRXUQBVCJEDF-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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Related Compounds

3-methoxypropane-1-sulfonyl fluoride
CID 46899852
3-methoxypropane-1-sulfonamide
CID 22737399
methyl 3-(tert-butylamino)propane-1-sulfonate
CID 88578844
methyl 10,10,10-trifluorodecane-1-sulfonate
CID 150831281
methyl 3-(2-methoxysulfonylethylsulfanyl)propane-1-sulfonate
CID 58175073
1-(3-methoxypropylsulfonyl)-2,2-dimethylpropane
CID 134597513
1-ethenylsulfonyl-3-methoxypropane
CID 63857366
methyl 20-oxoicosane-1-sulfonate
CID 22890276
methyl 2-methylsulfonyloxyethanesulfonate
CID 170321655
N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxypropane-1-sulfonamide
CID 63289872
1-chloro-6-(3-methoxypropylsulfonyl)hexane
CID 63857365
3-(3-methoxypropylsulfonyl)-N-methylpropan-1-amine
CID 64675855

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxypropane-1-sulfonate?
The IUPAC name of methyl 3-methoxypropane-1-sulfonate (CID 59109575) is methyl 3-methoxypropane-1-sulfonate.
What is the SMILES notation for methyl 3-methoxypropane-1-sulfonate?
The canonical SMILES for methyl 3-methoxypropane-1-sulfonate is COCCCS(=O)(=O)OC.
What is the InChIKey of methyl 3-methoxypropane-1-sulfonate?
The InChIKey is GIDRXUQBVCJEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S/c1-8-4-3-5-10(6,7)9-2/h3-5H2,1-2H3.
What are the key properties of methyl 3-methoxypropane-1-sulfonate?
methyl 3-methoxypropane-1-sulfonate 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 methyl 3-methoxypropane-1-sulfonate is sourced from PubChem (CID 59109575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).