sodium 3-(1-ethylpyrrolidin-3-yl)oxypropane-1-sulfonate

C9H18NNaO4S — CID 23545081

IUPACsodium 3-(1-ethylpyrrolidin-3-yl)oxypropane-1-sulfonate
SMILESCCN1CCC(OCCCS(=O)(=O)[O-])C1.[Na+]
InChIInChI=1S/C9H19NO4S.Na/c1-2-10-5-4-9(8-10)14-6-3-7-15(11,12)13;/h9H,2-8H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyZULYRSZTFWHRRA-UHFFFAOYSA-M
MW259.30 g/mol
LogP-2.96
Rot. Bonds6

About sodium 3-(1-ethylpyrrolidin-3-yl)oxypropane-1-sulfonate

sodium 3-(1-ethylpyrrolidin-3-yl)oxypropane-1-sulfonate (PubChem CID 23545081) has the molecular formula C9H18NNaO4S and a molecular weight of 259.30 g/mol. Its IUPAC name is sodium 3-(1-ethylpyrrolidin-3-yl)oxypropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(1-ethylpyrrolidin-3-yl)oxypropane-1-sulfonate
PubChem CID23545081
Molecular FormulaC9H18NNaO4S
Molecular Weight259.30 g/mol
Exact Mass259.09
IUPAC Namesodium 3-(1-ethylpyrrolidin-3-yl)oxypropane-1-sulfonate
SMILESCCN1CCC(OCCCS(=O)(=O)[O-])C1.[Na+]
InChIInChI=1S/C9H19NO4S.Na/c1-2-10-5-4-9(8-10)14-6-3-7-15(11,12)13;/h9H,2-8H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyZULYRSZTFWHRRA-UHFFFAOYSA-M
XLogP-2.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 5-2.96
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_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3-fluorobutyl]sulfonyl-3-(2-methoxyethoxy)pyrrolidine
CID 166304805
2-[3-(2-Methylpropoxy)pyrrolidin-1-yl]ethanesulfonamide
CID 71852476
Methyl 2-(3-butoxypyrrolidin-1-yl)ethanesulfonate
CID 57605852
2-[Dimethyl(2-propan-2-yloxyethyl)azaniumyl]ethanesulfonate
CID 57626797
1-Methylsulfonyl-3-propan-2-yloxypyrrolidine
CID 58139945
Sodium 3-[2-[methyl(propyl)amino]ethoxy]propane-1-sulfonate
CID 59929545
2-Propan-2-yl-4-propan-2-yloxy-1,2-thiazolidine 1,1-dioxide
CID 67807765
2-(1-Methylpyrrolidin-1-ium-1-yl)ethyl 3-methoxypropane-1-sulfonate
CID 90276218
1-Ethylsulfonyl-3-methoxypyrrolidine
CID 91803080
3-[1-(2-Methoxyethyl)pyrrolidin-1-ium-1-yl]propane-1-sulfonic acid
CID 101358625
(3R)-1-methylsulfonyl-3-propan-2-yloxypyrrolidine
CID 121262110
4-[2,3-Dimethoxypropyl(dimethyl)azaniumyl]butane-1-sulfonate
CID 123746564

Frequently Asked Questions

What is the IUPAC name of sodium 3-(1-ethylpyrrolidin-3-yl)oxypropane-1-sulfonate?
The IUPAC name of sodium 3-(1-ethylpyrrolidin-3-yl)oxypropane-1-sulfonate (CID 23545081) is sodium 3-(1-ethylpyrrolidin-3-yl)oxypropane-1-sulfonate.
What is the SMILES notation for sodium 3-(1-ethylpyrrolidin-3-yl)oxypropane-1-sulfonate?
The canonical SMILES for sodium 3-(1-ethylpyrrolidin-3-yl)oxypropane-1-sulfonate is CCN1CCC(OCCCS(=O)(=O)[O-])C1.[Na+].
What is the InChIKey of sodium 3-(1-ethylpyrrolidin-3-yl)oxypropane-1-sulfonate?
The InChIKey is ZULYRSZTFWHRRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19NO4S.Na/c1-2-10-5-4-9(8-10)14-6-3-7-15(11,12)13;/h9H,2-8H2,1H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 3-(1-ethylpyrrolidin-3-yl)oxypropane-1-sulfonate?
sodium 3-(1-ethylpyrrolidin-3-yl)oxypropane-1-sulfonate has a molecular weight of 259.30 g/mol, XLogP of -2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(1-ethylpyrrolidin-3-yl)oxypropane-1-sulfonate is sourced from PubChem (CID 23545081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).