lithium 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonate

C10H22LiNO10S4 — CID 59844653

IUPAClithium 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonate
SMILESCC(CO)NS(=O)(=O)CCCS(=O)(=O)CS(=O)(=O)CCCS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C10H23NO10S4.Li/c1-10(8-12)11-24(17,18)6-2-4-22(13,14)9-23(15,16)5-3-7-25(19,20)21;/h10-12H,2-9H2,1H3,(H,19,20,21);/q;+1/p-1
InChIKeyBMZMIAHUPLPIHL-UHFFFAOYSA-M
MW451.49 g/mol
LogP-5.60
Rot. Bonds13

About lithium 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonate

lithium 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonate (PubChem CID 59844653) has the molecular formula C10H22LiNO10S4 and a molecular weight of 451.49 g/mol. Its IUPAC name is lithium 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonate.

Molecular Properties

Compound Namelithium 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonate
PubChem CID59844653
Molecular FormulaC10H22LiNO10S4
Molecular Weight451.49 g/mol
Exact Mass451.03
IUPAC Namelithium 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonate
SMILESCC(CO)NS(=O)(=O)CCCS(=O)(=O)CS(=O)(=O)CCCS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C10H23NO10S4.Li/c1-10(8-12)11-24(17,18)6-2-4-22(13,14)9-23(15,16)5-3-7-25(19,20)21;/h10-12H,2-9H2,1H3,(H,19,20,21);/q;+1/p-1
InChIKeyBMZMIAHUPLPIHL-UHFFFAOYSA-M
XLogP-5.60
TPSA191.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 5-5.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonate?
The IUPAC name of lithium 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonate (CID 59844653) is lithium 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonate.
What is the SMILES notation for lithium 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonate?
The canonical SMILES for lithium 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonate is CC(CO)NS(=O)(=O)CCCS(=O)(=O)CS(=O)(=O)CCCS(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonate?
The InChIKey is BMZMIAHUPLPIHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H23NO10S4.Li/c1-10(8-12)11-24(17,18)6-2-4-22(13,14)9-23(15,16)5-3-7-25(19,20)21;/h10-12H,2-9H2,1H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of lithium 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonate?
lithium 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonate has a molecular weight of 451.49 g/mol, XLogP of -5.60, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonate is sourced from PubChem (CID 59844653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).