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Name |
Pyridinium, 3-methyl-1-(3-sulfopropyl)-, inner salt |
EINECS | 239-004-4 |
CAS No. | 14933-13-2 | Density | N/A |
PSA | 69.46000 | LogP | 1.29860 |
Solubility | N/A | Melting Point |
N/A |
Formula | C9H13NO3S | Boiling Point | N/A |
Molecular Weight | 215.27 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3-Picolinium,1-(3-sulfopropyl)-, hydroxide, inner salt (8CI);Pyridinium,3-methyl-1-(3-sulfopropyl)-, hydroxide, inner salt;3-(3-Methylpyridinium-1-yl)propane-1-sulfonate;3-Picolinium, 1-(3-sulfopropyl)-, hydroxide, inner salt; |
The Pyridinium, 3-methyl-1-(3-sulfopropyl)-, inner salt, with the CAS registry number 14933-13-2, is also known as 3-Picolinium, 1-(3-sulfopropyl)-, hydroxide, inner salt. Its EINECS number is 239-004-4. This chemical's molecular formula is C9H13NO3S and molecular weight is 215.27. What's more, its systematic name is 3-(3-methylpyridinium-1-yl)propane-1-sulfonate.
Physical properties of Pyridinium, 3-methyl-1-(3-sulfopropyl)-, inner salt are: (1)ACD/LogP: -5.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -5.11; (4)ACD/LogD (pH 7.4): -5.11; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 66.63 Å2.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-]S(=O)(=O)CCC[n+]1cccc(c1)C
(2)InChI: InChI=1S/C9H13NO3S/c1-9-4-2-5-10(8-9)6-3-7-14(11,12)13/h2,4-5,8H,3,6-7H2,1H3
(3)InChIKey: KQYJTLHBMMEKIY-UHFFFAOYSA-N