3-(1-Pyridinio)-1-propanesulfonate

Catalog Number

ACM15471177-2

CAS

15471-17-7

Structure

Synonyms

1-Pyridiniumpropane-1-sulfonate

IUPAC Name

3-Pyridin-1-ium-1-ylpropane-1-sulfonate

Molecular Weight

201.25

Molecular Formula

C8H11NO3S

Canonical SMILES

C1=CC=[N+](C=C1)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

InChI Key

REEBJQTUIJTGAL-UHFFFAOYSA-N

Melting Point

275-277 °C

Purity

99%+

Solubility

Soluble in water

Appearance

Powder

Storage

Sealed in dry, room temperature

Complexity

213

Covalently-Bonded Unit Count

1

Empirical Formula

C8H11NO3S

Exact Mass

201.04596439

Heavy Atom Count

13

MDL Number

MFCD00064468

Monoisotopic Mass

201.04596439

REAXYS Number

1621867

Topological Polar Surface Area

69.5 Ų

• Catalog Number: ACM15471177-2
• CAS: 15471-17-7
• Synonyms: 1-Pyridiniumpropane-1-sulfonate
• IUPAC Name: 3-Pyridin-1-ium-1-ylpropane-1-sulfonate
• Molecular Weight: 201.25
• Molecular Formula: C8H11NO3S
• Canonical SMILES: C1=CC=[N+](C=C1)CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChI Key: REEBJQTUIJTGAL-UHFFFAOYSA-N
• Melting Point: 275-277 °C
• Purity: 99%+
• Solubility: Soluble in water
• Appearance: Powder
• Storage: Sealed in dry, room temperature
• Complexity: 213
• Covalently-Bonded Unit Count: 1
• Empirical Formula: C8H11NO3S
• Exact Mass: 201.04596439
• Heavy Atom Count: 13
• MDL Number: MFCD00064468
• Monoisotopic Mass: 201.04596439
• REAXYS Number: 1621867
• Topological Polar Surface Area: 69.5 Ų