4-methylbenzenesulfonate;1-methyl-3-(6-methylsulfinylhexyl)imidazol-1-ium

C18H28N2O4S2 — CID 56833668

IUPAC4-methylbenzenesulfonate;1-methyl-3-(6-methylsulfinylhexyl)imidazol-1-ium
SMILESC[n+]1ccn(CCCCCCS(C)=O)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H21N2OS.C7H8O3S/c1-12-8-9-13(11-12)7-5-3-4-6-10-15(2)14;1-6-2-4-7(5-3-6)11(8,9)10/h8-9,11H,3-7,10H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyYITFXJWLFMQQRC-UHFFFAOYSA-M
MW400.57 g/mol
LogP2.15
Rot. Bonds8

About 4-methylbenzenesulfonate;1-methyl-3-(6-methylsulfinylhexyl)imidazol-1-ium

4-methylbenzenesulfonate;1-methyl-3-(6-methylsulfinylhexyl)imidazol-1-ium (PubChem CID 56833668) has the molecular formula C18H28N2O4S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;1-methyl-3-(6-methylsulfinylhexyl)imidazol-1-ium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;1-methyl-3-(6-methylsulfinylhexyl)imidazol-1-ium
PubChem CID56833668
Molecular FormulaC18H28N2O4S2
Molecular Weight400.57 g/mol
Exact Mass400.15
IUPAC Name4-methylbenzenesulfonate;1-methyl-3-(6-methylsulfinylhexyl)imidazol-1-ium
SMILESC[n+]1ccn(CCCCCCS(C)=O)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H21N2OS.C7H8O3S/c1-12-8-9-13(11-12)7-5-3-4-6-10-15(2)14;1-6-2-4-7(5-3-6)11(8,9)10/h8-9,11H,3-7,10H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyYITFXJWLFMQQRC-UHFFFAOYSA-M
XLogP2.15
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(p-Toluenesulfonyl)imidazole
CID 75219
Imidazole, 1-methyl-2-[2-(4-methylphenylsulfonyl)ethylthio]-
CID 588101
1-Ethyl-3-methylimidazolium p-Toluenesulfonate
CID 10636633
2-(1-Methylimidazol-2-yl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 4881938
N-isopropyl-4-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzenesulfonamide
CID 6603520
1-(4-Fluoro-2-methylphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine
CID 127048841
3-(Imidazol-1-ylmethyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine
CID 127049169
4-[3-(Imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 127049828
1-(4-Fluoro-3-methylphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine
CID 127052903
N-[3-(1H-imidazol-1-yl)propyl]-4-methylbenzenesulfonamide
CID 2843368
1-Butyl-3-methylimidazolium tosylate
CID 11483731
1-[(4-ethylphenyl)sulfonyl]-1H-imidazole
CID 16024709

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;1-methyl-3-(6-methylsulfinylhexyl)imidazol-1-ium?
The IUPAC name of 4-methylbenzenesulfonate;1-methyl-3-(6-methylsulfinylhexyl)imidazol-1-ium (CID 56833668) is 4-methylbenzenesulfonate;1-methyl-3-(6-methylsulfinylhexyl)imidazol-1-ium.
What is the SMILES notation for 4-methylbenzenesulfonate;1-methyl-3-(6-methylsulfinylhexyl)imidazol-1-ium?
The canonical SMILES for 4-methylbenzenesulfonate;1-methyl-3-(6-methylsulfinylhexyl)imidazol-1-ium is C[n+]1ccn(CCCCCCS(C)=O)c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;1-methyl-3-(6-methylsulfinylhexyl)imidazol-1-ium?
The InChIKey is YITFXJWLFMQQRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21N2OS.C7H8O3S/c1-12-8-9-13(11-12)7-5-3-4-6-10-15(2)14;1-6-2-4-7(5-3-6)11(8,9)10/h8-9,11H,3-7,10H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;1-methyl-3-(6-methylsulfinylhexyl)imidazol-1-ium?
4-methylbenzenesulfonate;1-methyl-3-(6-methylsulfinylhexyl)imidazol-1-ium has a molecular weight of 400.57 g/mol, XLogP of 2.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;1-methyl-3-(6-methylsulfinylhexyl)imidazol-1-ium is sourced from PubChem (CID 56833668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).