[1,3-bis(methylsulfonyl)-4,5-dihydroimidazol-1-ium-4-yl]methanol

C6H13N2O5S2+ — CID 102012417

IUPAC[1,3-bis(methylsulfonyl)-4,5-dihydroimidazol-1-ium-4-yl]methanol
SMILESCS(=O)(=O)N1C=[N+](S(C)(=O)=O)CC1CO
InChIInChI=1S/C6H13N2O5S2/c1-14(10,11)7-3-6(4-9)8(5-7)15(2,12)13/h5-6,9H,3-4H2,1-2H3/q+1
InChIKeyPLEYEGFRNHULHZ-UHFFFAOYSA-N
MW257.31 g/mol
LogP-2.38
Rot. Bonds3

About [1,3-bis(methylsulfonyl)-4,5-dihydroimidazol-1-ium-4-yl]methanol

[1,3-bis(methylsulfonyl)-4,5-dihydroimidazol-1-ium-4-yl]methanol (PubChem CID 102012417) has the molecular formula C6H13N2O5S2+ and a molecular weight of 257.31 g/mol. Its IUPAC name is [1,3-bis(methylsulfonyl)-4,5-dihydroimidazol-1-ium-4-yl]methanol.

Molecular Properties

Compound Name[1,3-bis(methylsulfonyl)-4,5-dihydroimidazol-1-ium-4-yl]methanol
PubChem CID102012417
Molecular FormulaC6H13N2O5S2+
Molecular Weight257.31 g/mol
Exact Mass257.03
IUPAC Name[1,3-bis(methylsulfonyl)-4,5-dihydroimidazol-1-ium-4-yl]methanol
SMILESCS(=O)(=O)N1C=[N+](S(C)(=O)=O)CC1CO
InChIInChI=1S/C6H13N2O5S2/c1-14(10,11)7-3-6(4-9)8(5-7)15(2,12)13/h5-6,9H,3-4H2,1-2H3/q+1
InChIKeyPLEYEGFRNHULHZ-UHFFFAOYSA-N
XLogP-2.38
TPSA94.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 5-2.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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[(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methanol
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[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
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methanesulfonyl chloride;[(2S)-1-methylpyrrolidin-2-yl]methanol
CID 91224158
4-(hydroxymethyl)-1-(2-methylsulfonylphenyl)pyrrolidin-2-one
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2-[(1-methylsulfonylazetidin-3-yl)amino]ethanol
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[(2S,4S)-4-(3-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanol
CID 141310050
4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-2H-isoquinolin-1-one
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[6-(hydroxymethyl)-1-methylpiperidin-3-yl] methanesulfonate
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4-(hydroxymethyl)-3-(5-methylfuran-2-yl)-1,3-oxazolidin-2-one
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[1-(4-bromo-3-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
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[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62371177

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(methylsulfonyl)-4,5-dihydroimidazol-1-ium-4-yl]methanol?
The IUPAC name of [1,3-bis(methylsulfonyl)-4,5-dihydroimidazol-1-ium-4-yl]methanol (CID 102012417) is [1,3-bis(methylsulfonyl)-4,5-dihydroimidazol-1-ium-4-yl]methanol.
What is the SMILES notation for [1,3-bis(methylsulfonyl)-4,5-dihydroimidazol-1-ium-4-yl]methanol?
The canonical SMILES for [1,3-bis(methylsulfonyl)-4,5-dihydroimidazol-1-ium-4-yl]methanol is CS(=O)(=O)N1C=[N+](S(C)(=O)=O)CC1CO.
What is the InChIKey of [1,3-bis(methylsulfonyl)-4,5-dihydroimidazol-1-ium-4-yl]methanol?
The InChIKey is PLEYEGFRNHULHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N2O5S2/c1-14(10,11)7-3-6(4-9)8(5-7)15(2,12)13/h5-6,9H,3-4H2,1-2H3/q+1.
What are the key properties of [1,3-bis(methylsulfonyl)-4,5-dihydroimidazol-1-ium-4-yl]methanol?
[1,3-bis(methylsulfonyl)-4,5-dihydroimidazol-1-ium-4-yl]methanol has a molecular weight of 257.31 g/mol, XLogP of -2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(methylsulfonyl)-4,5-dihydroimidazol-1-ium-4-yl]methanol is sourced from PubChem (CID 102012417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).