Basic Information | Post buying leads | Suppliers |
Name |
4-[(2-Methoxy-5-methylphenyl)sulfonyl]piperazin-1-ium |
EINECS | N/A |
CAS No. | 436099-67-1 | Density | N/A |
PSA | 67.02000 | LogP | 1.94500 |
Solubility | N/A | Melting Point |
N/A |
Formula | C12H18N2O3S | Boiling Point | 441.1 °C at 760 mmHg |
Molecular Weight | 271.3553 | Flash Point | 220.6 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1-(2-Methoxy-5-methylphenyl)sulfonylpiperazin-4-ium;ZINC04992713; |
The 4-[(2-Methoxy-5-methylphenyl)sulfonyl]piperazin-1-ium, with the CAS registry number of 436099-67-1, is also known as ZINC04992713. This chemical's molecular formula is C12H18N2O3S and molecular weight is 271.3553. What's more, its IUPAC name is 1-(2-Methoxy-5-methylphenyl)sulfonylpiperazin-4-ium.
Physical properties about 4-[(2-Methoxy-5-methylphenyl)sulfonyl]piperazin-1-ium are: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 54.99 Å2; (7)Flash Point: 220.6 °C; (8)Enthalpy of Vaporization: 69.84 kJ/mol; (9)Boiling Point: 441.1 °C at 760 mmHg; (10)Vapour Pressure: 5.57E-08 mmHg at 25 °C; (11)Rotatable Bond Count: 3; (12)Exact Mass: 271.111638; (13)MonoIsotopic Mass: 271.111638; (14)Topological Polar Surface Area: 71.6; (15)Heavy Atom Count: 18; (16)Formal Charge: 1; (17)Complexity: 360; (18)Isotope Atom Count: 0; (19)Defined Atom StereoCenter Count: 0; (20)Undefined Atom StereoCenter Count: 0; (21)Defined Bond StereoCenter Count: 0; (22)Undefined Bond StereoCenter Count: 0; (23)Covalently-Bonded Unit Count: 1.
You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(c1cc(ccc1OC)C)N2CC[NH2+]CC2
(2) InChI: InChI=1/C12H18N2O3S/c1-10-3-4-11(17-2)12(9-10)18(15,16)14-7-5-13-6-8-14/h3-4,9,13H,5-8H2,1-2H3/p+1
(3) InChIKey: OTZDJRLJTNJMBN-IKLDFBCSAR