lithium;N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;3-methylsulfonylpropane-1-sulfonate;propane

C14H34LiNO10S4 — CID 158292139

IUPAClithium;N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;3-methylsulfonylpropane-1-sulfonate;propane
SMILESCCC.CCC(O)NS(=O)(=O)CCCS(C)(=O)=O.CS(=O)(=O)CCCS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C7H17NO5S2.C4H10O5S2.C3H8.Li/c1-3-7(9)8-15(12,13)6-4-5-14(2,10)11;1-10(5,6)3-2-4-11(7,8)9;1-3-2;/h7-9H,3-6H2,1-2H3;2-4H2,1H3,(H,7,8,9);3H2,1-2H3;/q;;;+1/p-1
InChIKeyGLMFHUFESLCWHZ-UHFFFAOYSA-M
MW511.63 g/mol
LogP-3.54
Rot. Bonds11

About lithium;N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;3-methylsulfonylpropane-1-sulfonate;propane

lithium;N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;3-methylsulfonylpropane-1-sulfonate;propane (PubChem CID 158292139) has the molecular formula C14H34LiNO10S4 and a molecular weight of 511.63 g/mol. Its IUPAC name is lithium;N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;3-methylsulfonylpropane-1-sulfonate;propane.

Molecular Properties

Compound Namelithium;N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;3-methylsulfonylpropane-1-sulfonate;propane
PubChem CID158292139
Molecular FormulaC14H34LiNO10S4
Molecular Weight511.63 g/mol
Exact Mass511.12
IUPAC Namelithium;N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;3-methylsulfonylpropane-1-sulfonate;propane
SMILESCCC.CCC(O)NS(=O)(=O)CCCS(C)(=O)=O.CS(=O)(=O)CCCS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C7H17NO5S2.C4H10O5S2.C3H8.Li/c1-3-7(9)8-15(12,13)6-4-5-14(2,10)11;1-10(5,6)3-2-4-11(7,8)9;1-3-2;/h7-9H,3-6H2,1-2H3;2-4H2,1H3,(H,7,8,9);3H2,1-2H3;/q;;;+1/p-1
InChIKeyGLMFHUFESLCWHZ-UHFFFAOYSA-M
XLogP-3.54
TPSA191.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 5-3.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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;N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;3-methylsulfonylpropane-1-sulfonate;propane?
The IUPAC name of lithium;N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;3-methylsulfonylpropane-1-sulfonate;propane (CID 158292139) is lithium;N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;3-methylsulfonylpropane-1-sulfonate;propane.
What is the SMILES notation for lithium;N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;3-methylsulfonylpropane-1-sulfonate;propane?
The canonical SMILES for lithium;N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;3-methylsulfonylpropane-1-sulfonate;propane is CCC.CCC(O)NS(=O)(=O)CCCS(C)(=O)=O.CS(=O)(=O)CCCS(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium;N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;3-methylsulfonylpropane-1-sulfonate;propane?
The InChIKey is GLMFHUFESLCWHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H17NO5S2.C4H10O5S2.C3H8.Li/c1-3-7(9)8-15(12,13)6-4-5-14(2,10)11;1-10(5,6)3-2-4-11(7,8)9;1-3-2;/h7-9H,3-6H2,1-2H3;2-4H2,1H3,(H,7,8,9);3H2,1-2H3;/q;;;+1/p-1.
What are the key properties of lithium;N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;3-methylsulfonylpropane-1-sulfonate;propane?
lithium;N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;3-methylsulfonylpropane-1-sulfonate;propane has a molecular weight of 511.63 g/mol, XLogP of -3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;3-methylsulfonylpropane-1-sulfonate;propane is sourced from PubChem (CID 158292139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).