1-methoxypropane-1-sulfonate;pyrrolidin-1-ium

C8H19NO4S — CID 141103032

IUPAC1-methoxypropane-1-sulfonate;pyrrolidin-1-ium
SMILESC1CC[NH2+]C1.CCC(OC)S(=O)(=O)[O-]
InChIInChI=1S/C4H9N.C4H10O4S/c1-2-4-5-3-1;1-3-4(8-2)9(5,6)7/h5H,1-4H2;4H,3H2,1-2H3,(H,5,6,7)
InChIKeyJAJLIOLLRNXCPG-UHFFFAOYSA-N
MW225.31 g/mol
LogP-0.74
Rot. Bonds3

About 1-methoxypropane-1-sulfonate;pyrrolidin-1-ium

1-methoxypropane-1-sulfonate;pyrrolidin-1-ium (PubChem CID 141103032) has the molecular formula C8H19NO4S and a molecular weight of 225.31 g/mol. Its IUPAC name is 1-methoxypropane-1-sulfonate;pyrrolidin-1-ium.

Molecular Properties

Compound Name1-methoxypropane-1-sulfonate;pyrrolidin-1-ium
PubChem CID141103032
Molecular FormulaC8H19NO4S
Molecular Weight225.31 g/mol
Exact Mass225.10
IUPAC Name1-methoxypropane-1-sulfonate;pyrrolidin-1-ium
SMILESC1CC[NH2+]C1.CCC(OC)S(=O)(=O)[O-]
InChIInChI=1S/C4H9N.C4H10O4S/c1-2-4-5-3-1;1-3-4(8-2)9(5,6)7/h5H,1-4H2;4H,3H2,1-2H3,(H,5,6,7)
InChIKeyJAJLIOLLRNXCPG-UHFFFAOYSA-N
XLogP-0.74
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

hydrogen sulfate;pyrrolidin-1-ium
CID 68807993
sodium 1-methoxytridecane-1-sulfonate
CID 162329111
sodium 1-methoxy-3-oxopropane-1-sulfonate
CID 141268847
2-ethylsulfonyl-2-methoxyethanamine
CID 57318629
methyl sulfate;piperazin-1-ium
CID 141315812
methanesulfonate;morpholin-4-ium
CID 19593257
bis(piperidin-1-ium) diacetate
CID 141266266
sodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate
CID 130127919
sodium 1-hydroxypropane-1-sulfonate
CID 23690802
potassium 1-chloropropane-1-sulfonate
CID 175448780
azanium pentan-3-yl sulfate
CID 141001545
O-(1-methylsulfonylpropyl)hydroxylamine
CID 118626332

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropane-1-sulfonate;pyrrolidin-1-ium?
The IUPAC name of 1-methoxypropane-1-sulfonate;pyrrolidin-1-ium (CID 141103032) is 1-methoxypropane-1-sulfonate;pyrrolidin-1-ium.
What is the SMILES notation for 1-methoxypropane-1-sulfonate;pyrrolidin-1-ium?
The canonical SMILES for 1-methoxypropane-1-sulfonate;pyrrolidin-1-ium is C1CC[NH2+]C1.CCC(OC)S(=O)(=O)[O-].
What is the InChIKey of 1-methoxypropane-1-sulfonate;pyrrolidin-1-ium?
The InChIKey is JAJLIOLLRNXCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N.C4H10O4S/c1-2-4-5-3-1;1-3-4(8-2)9(5,6)7/h5H,1-4H2;4H,3H2,1-2H3,(H,5,6,7).
What are the key properties of 1-methoxypropane-1-sulfonate;pyrrolidin-1-ium?
1-methoxypropane-1-sulfonate;pyrrolidin-1-ium has a molecular weight of 225.31 g/mol, XLogP of -0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropane-1-sulfonate;pyrrolidin-1-ium is sourced from PubChem (CID 141103032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).