1-ethylpyrrolidin-1-ium;phenylmethanesulfonate

C13H21NO3S — CID 139909986

IUPAC1-ethylpyrrolidin-1-ium;phenylmethanesulfonate
SMILESCC[NH+]1CCCC1.O=S(=O)([O-])Cc1ccccc1
InChIInChI=1S/C7H8O3S.C6H13N/c8-11(9,10)6-7-4-2-1-3-5-7;1-2-7-5-3-4-6-7/h1-5H,6H2,(H,8,9,10);2-6H2,1H3
InChIKeyLMRAVXIGFPAAIT-UHFFFAOYSA-N
MW271.38 g/mol
LogP0.42
Rot. Bonds3

About 1-ethylpyrrolidin-1-ium;phenylmethanesulfonate

1-ethylpyrrolidin-1-ium;phenylmethanesulfonate (PubChem CID 139909986) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 1-ethylpyrrolidin-1-ium;phenylmethanesulfonate.

Molecular Properties

Compound Name1-ethylpyrrolidin-1-ium;phenylmethanesulfonate
PubChem CID139909986
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name1-ethylpyrrolidin-1-ium;phenylmethanesulfonate
SMILESCC[NH+]1CCCC1.O=S(=O)([O-])Cc1ccccc1
InChIInChI=1S/C7H8O3S.C6H13N/c8-11(9,10)6-7-4-2-1-3-5-7;1-2-7-5-3-4-6-7/h1-5H,6H2,(H,8,9,10);2-6H2,1H3
InChIKeyLMRAVXIGFPAAIT-UHFFFAOYSA-N
XLogP0.42
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cerium(3+);phenylmethanesulfonate
CID 141496553
1-methylpyridin-1-ium;phenylmethanesulfonate
CID 141072222
phenylmethanesulfonate;1H-pyrrol-1-ium
CID 141216947
dimethyl-octadecyl-(2-phenylethyl)azanium;phenylmethanesulfonate
CID 141444540
sodium (4-benzoylphenyl)methanesulfonate
CID 23668166
cyanomethyl-methyl-dioctylazanium;phenylmethanesulfonate
CID 87775683
2-(1-methylpiperazin-1-ium-1-yl)acetonitrile;phenylmethanesulfonate
CID 141007289
1-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-ium
CID 7768351
N-ethyl-N-fluoro-1-phenylmethanesulfonamide
CID 118574457
1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium
CID 7439200
phenyl 2-piperidin-1-ium-1-ylethanesulfonate
CID 2252463
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8694098

Frequently Asked Questions

What is the IUPAC name of 1-ethylpyrrolidin-1-ium;phenylmethanesulfonate?
The IUPAC name of 1-ethylpyrrolidin-1-ium;phenylmethanesulfonate (CID 139909986) is 1-ethylpyrrolidin-1-ium;phenylmethanesulfonate.
What is the SMILES notation for 1-ethylpyrrolidin-1-ium;phenylmethanesulfonate?
The canonical SMILES for 1-ethylpyrrolidin-1-ium;phenylmethanesulfonate is CC[NH+]1CCCC1.O=S(=O)([O-])Cc1ccccc1.
What is the InChIKey of 1-ethylpyrrolidin-1-ium;phenylmethanesulfonate?
The InChIKey is LMRAVXIGFPAAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H13N/c8-11(9,10)6-7-4-2-1-3-5-7;1-2-7-5-3-4-6-7/h1-5H,6H2,(H,8,9,10);2-6H2,1H3.
What are the key properties of 1-ethylpyrrolidin-1-ium;phenylmethanesulfonate?
1-ethylpyrrolidin-1-ium;phenylmethanesulfonate has a molecular weight of 271.38 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpyrrolidin-1-ium;phenylmethanesulfonate is sourced from PubChem (CID 139909986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).