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

C13H34KNO10S4 — CID 160506549

IUPACpotassium;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-].[K+]
InChIInChI=1S/C7H17NO5S2.C4H10O5S2.2CH4.K/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
InChIKeyQSMHQSUAQXINNG-UHFFFAOYSA-M
MW531.78 g/mol
LogP-4.04
Rot. Bonds11

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

potassium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate (PubChem CID 160506549) has the molecular formula C13H34KNO10S4 and a molecular weight of 531.78 g/mol. Its IUPAC name is potassium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate.

Molecular Properties

Compound Namepotassium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate
PubChem CID160506549
Molecular FormulaC13H34KNO10S4
Molecular Weight531.78 g/mol
Exact Mass531.07
IUPAC Namepotassium;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-].[K+]
InChIInChI=1S/C7H17NO5S2.C4H10O5S2.2CH4.K/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
InChIKeyQSMHQSUAQXINNG-UHFFFAOYSA-M
XLogP-4.04
TPSA191.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.78
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 potassium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate?
The IUPAC name of potassium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate (CID 160506549) is potassium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate.
What is the SMILES notation for potassium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate?
The canonical SMILES for potassium;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-].[K+].
What is the InChIKey of potassium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate?
The InChIKey is QSMHQSUAQXINNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H17NO5S2.C4H10O5S2.2CH4.K/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 potassium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate?
potassium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate has a molecular weight of 531.78 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 potassium;N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;methane;3-methylsulfonylpropane-1-sulfonate is sourced from PubChem (CID 160506549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).