(1-methylpyrrolidin-2-yl) butane-1-sulfonate

C9H19NO3S — CID 178069551

IUPAC(1-methylpyrrolidin-2-yl) butane-1-sulfonate
SMILESCCCCS(=O)(=O)OC1CCCN1C
InChIInChI=1S/C9H19NO3S/c1-3-4-8-14(11,12)13-9-6-5-7-10(9)2/h9H,3-8H2,1-2H3
InChIKeyAHSHPPUULKEASM-UHFFFAOYSA-N
MW221.32 g/mol
LogP1.18
Rot. Bonds5

About (1-methylpyrrolidin-2-yl) butane-1-sulfonate

(1-methylpyrrolidin-2-yl) butane-1-sulfonate (PubChem CID 178069551) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is (1-methylpyrrolidin-2-yl) butane-1-sulfonate.

Molecular Properties

Compound Name(1-methylpyrrolidin-2-yl) butane-1-sulfonate
PubChem CID178069551
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name(1-methylpyrrolidin-2-yl) butane-1-sulfonate
SMILESCCCCS(=O)(=O)OC1CCCN1C
InChIInChI=1S/C9H19NO3S/c1-3-4-8-14(11,12)13-9-6-5-7-10(9)2/h9H,3-8H2,1-2H3
InChIKeyAHSHPPUULKEASM-UHFFFAOYSA-N
XLogP1.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Methyl-pyrrolidine methanesulfonate
CID 17873278
2,2,2-Trifluoroethyl 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate
CID 89420055
2,2,2-Trifluoroethyl 3-pyrrolidin-1-ylpropane-1-sulfonate
CID 90277679
1-(3-Methoxypropyl)-3-methylsulfonylpyrrolidine
CID 21034982
1-(Ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonate
CID 23116065
2-[4-Methoxybutyl(methyl)amino]ethanesulfonic acid
CID 58800977
1-(2-Ethoxyethylsulfonyl)pyrrolidine
CID 62732556
1-Ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium
CID 87200416
4-Ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium
CID 87200417
1-Ethyl-1-methylpyrrolidin-1-ium;1-propoxybutane-1-sulfonate
CID 87200425
1-Ethyl-1-methylpyrrolidin-1-ium;4-propoxybutane-1-sulfonate
CID 87200427
1-Butyl-1-methylpyrrolidin-1-ium;1-propoxybutane-1-sulfonate
CID 87200442

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolidin-2-yl) butane-1-sulfonate?
The IUPAC name of (1-methylpyrrolidin-2-yl) butane-1-sulfonate (CID 178069551) is (1-methylpyrrolidin-2-yl) butane-1-sulfonate.
What is the SMILES notation for (1-methylpyrrolidin-2-yl) butane-1-sulfonate?
The canonical SMILES for (1-methylpyrrolidin-2-yl) butane-1-sulfonate is CCCCS(=O)(=O)OC1CCCN1C.
What is the InChIKey of (1-methylpyrrolidin-2-yl) butane-1-sulfonate?
The InChIKey is AHSHPPUULKEASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-3-4-8-14(11,12)13-9-6-5-7-10(9)2/h9H,3-8H2,1-2H3.
What are the key properties of (1-methylpyrrolidin-2-yl) butane-1-sulfonate?
(1-methylpyrrolidin-2-yl) butane-1-sulfonate has a molecular weight of 221.32 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolidin-2-yl) butane-1-sulfonate is sourced from PubChem (CID 178069551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).