4-[(2-Methoxy-5-methylphenyl)sulfonyl]piperazin-1-ium supplier

Name
1-(2-METHOXY-5-METHYL-BENZENESULFONYL)-PIPERAZINE
EINECS
CAS No. 436099-67-1
Density
Solubility
Melting Point
Formula C₁₂H₁₈N₂O₃S
Boiling Point 441.1 °C at 760 mmHg
Molecular Weight 271.3553
Flash Point 220.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-(2-Methoxy-5-methylphenyl)sulfonylpiperazin-4-ium;ZINC04992713;
PSA 67.02000
LogP 1.94500

4-[(2-Methoxy-5-methylphenyl)sulfonyl]piperazin-1-ium Specification

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

Product Name

1-(2-METHOXY-5-METHYL-BENZENESULFONYL)-PIPERAZINE

4-[(2-Methoxy-5-methylphenyl)sulfonyl]piperazin-1-ium Specification

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