lithium 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate

C7H16LiNO8S3 — CID 20769639

IUPAClithium 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate
SMILESCS(=O)(=O)CCCS(=O)(=O)NCC(O)CS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C7H17NO8S3.Li/c1-17(10,11)3-2-4-18(12,13)8-5-7(9)6-19(14,15)16;/h7-9H,2-6H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyXHCDJAYXEWZNJU-UHFFFAOYSA-M
MW345.35 g/mol
LogP-5.75
Rot. Bonds9

About lithium 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate

lithium 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate (PubChem CID 20769639) has the molecular formula C7H16LiNO8S3 and a molecular weight of 345.35 g/mol. Its IUPAC name is lithium 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate.

Molecular Properties

Compound Namelithium 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate
PubChem CID20769639
Molecular FormulaC7H16LiNO8S3
Molecular Weight345.35 g/mol
Exact Mass345.02
IUPAC Namelithium 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate
SMILESCS(=O)(=O)CCCS(=O)(=O)NCC(O)CS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C7H17NO8S3.Li/c1-17(10,11)3-2-4-18(12,13)8-5-7(9)6-19(14,15)16;/h7-9H,2-6H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyXHCDJAYXEWZNJU-UHFFFAOYSA-M
XLogP-5.75
TPSA157.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 5-5.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate?
The IUPAC name of lithium 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate (CID 20769639) is lithium 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate.
What is the SMILES notation for lithium 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate?
The canonical SMILES for lithium 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate is CS(=O)(=O)CCCS(=O)(=O)NCC(O)CS(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate?
The InChIKey is XHCDJAYXEWZNJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H17NO8S3.Li/c1-17(10,11)3-2-4-18(12,13)8-5-7(9)6-19(14,15)16;/h7-9H,2-6H2,1H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of lithium 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate?
lithium 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate has a molecular weight of 345.35 g/mol, XLogP of -5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate is sourced from PubChem (CID 20769639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).