lithium 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonate

C7H17LiN2O8S3 — CID 20769637

IUPAClithium 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonate
SMILESCS(=O)(=O)NCCCS(=O)(=O)NCC(O)CS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C7H18N2O8S3.Li/c1-18(11,12)8-3-2-4-19(13,14)9-5-7(10)6-20(15,16)17;/h7-10H,2-6H2,1H3,(H,15,16,17);/q;+1/p-1
InChIKeyDEZGIRUEVLWZBP-UHFFFAOYSA-M
MW360.36 g/mol
LogP-6.24
Rot. Bonds10

About lithium 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonate

lithium 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonate (PubChem CID 20769637) has the molecular formula C7H17LiN2O8S3 and a molecular weight of 360.36 g/mol. Its IUPAC name is lithium 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonate.

Molecular Properties

Compound Namelithium 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonate
PubChem CID20769637
Molecular FormulaC7H17LiN2O8S3
Molecular Weight360.36 g/mol
Exact Mass360.03
IUPAC Namelithium 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonate
SMILESCS(=O)(=O)NCCCS(=O)(=O)NCC(O)CS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C7H18N2O8S3.Li/c1-18(11,12)8-3-2-4-19(13,14)9-5-7(10)6-20(15,16)17;/h7-10H,2-6H2,1H3,(H,15,16,17);/q;+1/p-1
InChIKeyDEZGIRUEVLWZBP-UHFFFAOYSA-M
XLogP-6.24
TPSA169.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 5-6.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonate?
The IUPAC name of lithium 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonate (CID 20769637) is lithium 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonate.
What is the SMILES notation for lithium 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonate?
The canonical SMILES for lithium 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonate is CS(=O)(=O)NCCCS(=O)(=O)NCC(O)CS(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonate?
The InChIKey is DEZGIRUEVLWZBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H18N2O8S3.Li/c1-18(11,12)8-3-2-4-19(13,14)9-5-7(10)6-20(15,16)17;/h7-10H,2-6H2,1H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of lithium 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonate?
lithium 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonate has a molecular weight of 360.36 g/mol, XLogP of -6.24, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonate is sourced from PubChem (CID 20769637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).