sodium;hydride;(prop-2-enoylamino) 2-methylpropane-2-sulfonate

C7H14NNaO4S — CID 173063051

IUPACsodium;hydride;(prop-2-enoylamino) 2-methylpropane-2-sulfonate
SMILESC=CC(=O)NOS(=O)(=O)C(C)(C)C.[H-].[Na+]
InChIInChI=1S/C7H13NO4S.Na.H/c1-5-6(9)8-12-13(10,11)7(2,3)4;;/h5H,1H2,2-4H3,(H,8,9);;/q;+1;-1
InChIKeySABFEMCAIJEPDR-UHFFFAOYSA-N
MW231.25 g/mol
LogP-2.54
Rot. Bonds3

About sodium;hydride;(prop-2-enoylamino) 2-methylpropane-2-sulfonate

sodium;hydride;(prop-2-enoylamino) 2-methylpropane-2-sulfonate (PubChem CID 173063051) has the molecular formula C7H14NNaO4S and a molecular weight of 231.25 g/mol. Its IUPAC name is sodium;hydride;(prop-2-enoylamino) 2-methylpropane-2-sulfonate.

Molecular Properties

Compound Namesodium;hydride;(prop-2-enoylamino) 2-methylpropane-2-sulfonate
PubChem CID173063051
Molecular FormulaC7H14NNaO4S
Molecular Weight231.25 g/mol
Exact Mass231.05
IUPAC Namesodium;hydride;(prop-2-enoylamino) 2-methylpropane-2-sulfonate
SMILESC=CC(=O)NOS(=O)(=O)C(C)(C)C.[H-].[Na+]
InChIInChI=1S/C7H13NO4S.Na.H/c1-5-6(9)8-12-13(10,11)7(2,3)4;;/h5H,1H2,2-4H3,(H,8,9);;/q;+1;-1
InChIKeySABFEMCAIJEPDR-UHFFFAOYSA-N
XLogP-2.54
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-2.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

azane;(but-2-enoylamino) 2-methylpropane-2-sulfonate
CID 174769426
CID 86745857
CID 86745857
(prop-2-enoylamino) 3-methylbutane-1-sulfonate
CID 174766203
(prop-2-enoylamino) 3-hydroxybutane-1-sulfonate
CID 141101701
N-[1-amino-1-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 87509338
potassium;sodium;hydride;bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid)
CID 175213008
(4,4-dimethylpent-2-enoylamino) hydrogen sulfate
CID 139671838
sodium;ethyl 2-(prop-2-enoylamino)dodecane-2-sulfonate;hydride
CID 175299957
N-[2-(methylsulfonylsulfamoyl)ethoxy]prop-2-enamide
CID 170197710
bis[2-methyl-1-(prop-2-enoylamino)propan-2-yl] sulfate
CID 174730556
[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 154084381
2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid
CID 163211981

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(prop-2-enoylamino) 2-methylpropane-2-sulfonate?
The IUPAC name of sodium;hydride;(prop-2-enoylamino) 2-methylpropane-2-sulfonate (CID 173063051) is sodium;hydride;(prop-2-enoylamino) 2-methylpropane-2-sulfonate.
What is the SMILES notation for sodium;hydride;(prop-2-enoylamino) 2-methylpropane-2-sulfonate?
The canonical SMILES for sodium;hydride;(prop-2-enoylamino) 2-methylpropane-2-sulfonate is C=CC(=O)NOS(=O)(=O)C(C)(C)C.[H-].[Na+].
What is the InChIKey of sodium;hydride;(prop-2-enoylamino) 2-methylpropane-2-sulfonate?
The InChIKey is SABFEMCAIJEPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.Na.H/c1-5-6(9)8-12-13(10,11)7(2,3)4;;/h5H,1H2,2-4H3,(H,8,9);;/q;+1;-1.
What are the key properties of sodium;hydride;(prop-2-enoylamino) 2-methylpropane-2-sulfonate?
sodium;hydride;(prop-2-enoylamino) 2-methylpropane-2-sulfonate has a molecular weight of 231.25 g/mol, XLogP of -2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(prop-2-enoylamino) 2-methylpropane-2-sulfonate is sourced from PubChem (CID 173063051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).