lithium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate

C13H34LiNO10S4 — CID 161336979

IUPAClithium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate
SMILESC.C.CC(O)CNS(=O)(=O)CCCS(C)(=O)=O.CS(=O)(=O)CCCS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C7H17NO5S2.C4H10O5S2.2CH4.Li/c1-7(9)6-8-15(12,13)5-3-4-14(2,10)11;1-10(5,6)3-2-4-11(7,8)9;;;/h7-9H,3-6H2,1-2H3;2-4H2,1H3,(H,7,8,9);2*1H4;/q;;;;+1/p-1
InChIKeyVMDVPLSSZDLZBF-UHFFFAOYSA-M
MW499.62 g/mol
LogP-4.04
Rot. Bonds11

About lithium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate

lithium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate (PubChem CID 161336979) has the molecular formula C13H34LiNO10S4 and a molecular weight of 499.62 g/mol. Its IUPAC name is lithium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate.

Molecular Properties

Compound Namelithium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate
PubChem CID161336979
Molecular FormulaC13H34LiNO10S4
Molecular Weight499.62 g/mol
Exact Mass499.12
IUPAC Namelithium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate
SMILESC.C.CC(O)CNS(=O)(=O)CCCS(C)(=O)=O.CS(=O)(=O)CCCS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C7H17NO5S2.C4H10O5S2.2CH4.Li/c1-7(9)6-8-15(12,13)5-3-4-14(2,10)11;1-10(5,6)3-2-4-11(7,8)9;;;/h7-9H,3-6H2,1-2H3;2-4H2,1H3,(H,7,8,9);2*1H4;/q;;;;+1/p-1
InChIKeyVMDVPLSSZDLZBF-UHFFFAOYSA-M
XLogP-4.04
TPSA191.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 5-4.04
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;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate?
The IUPAC name of lithium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate (CID 161336979) is lithium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate.
What is the SMILES notation for lithium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate?
The canonical SMILES for lithium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate is C.C.CC(O)CNS(=O)(=O)CCCS(C)(=O)=O.CS(=O)(=O)CCCS(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate?
The InChIKey is VMDVPLSSZDLZBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H17NO5S2.C4H10O5S2.2CH4.Li/c1-7(9)6-8-15(12,13)5-3-4-14(2,10)11;1-10(5,6)3-2-4-11(7,8)9;;;/h7-9H,3-6H2,1-2H3;2-4H2,1H3,(H,7,8,9);2*1H4;/q;;;;+1/p-1.
What are the key properties of lithium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate?
lithium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate has a molecular weight of 499.62 g/mol, XLogP of -4.04, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate is sourced from PubChem (CID 161336979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).