sodium;hydride;phenyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate

C13H18NNaO4S — CID 174882584

IUPACsodium;hydride;phenyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)Oc1ccccc1.[H-].[Na+]
InChIInChI=1S/C13H17NO4S.Na.H/c1-4-12(15)14-13(2,3)10-19(16,17)18-11-8-6-5-7-9-11;;/h4-9H,1,10H2,2-3H3,(H,14,15);;/q;+1;-1
InChIKeyJZCFRRLKJPUYBT-UHFFFAOYSA-N
MW307.35 g/mol
LogP-1.41
Rot. Bonds6

About sodium;hydride;phenyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate

sodium;hydride;phenyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate (PubChem CID 174882584) has the molecular formula C13H18NNaO4S and a molecular weight of 307.35 g/mol. Its IUPAC name is sodium;hydride;phenyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate.

Molecular Properties

Compound Namesodium;hydride;phenyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
PubChem CID174882584
Molecular FormulaC13H18NNaO4S
Molecular Weight307.35 g/mol
Exact Mass307.09
IUPAC Namesodium;hydride;phenyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)Oc1ccccc1.[H-].[Na+]
InChIInChI=1S/C13H17NO4S.Na.H/c1-4-12(15)14-13(2,3)10-19(16,17)18-11-8-6-5-7-9-11;;/h4-9H,1,10H2,2-3H3,(H,14,15);;/q;+1;-1
InChIKeyJZCFRRLKJPUYBT-UHFFFAOYSA-N
XLogP-1.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-1.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

potassium;sodium;hydride;bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid)
CID 175213008
sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 175540739
sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175540751
alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173293073
carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 162072286
deuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175771055
N-(2-chloro-1-phenylpropan-2-yl)prop-2-enamide
CID 67514533
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene
CID 157315544
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetramethylazanium
CID 15271536
3-[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyloxysulfonylpropyl prop-2-enoate
CID 88712898
sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
N-(4-methoxy-2,4-dimethylpentan-2-yl)prop-2-enamide
CID 166835322

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;phenyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The IUPAC name of sodium;hydride;phenyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate (CID 174882584) is sodium;hydride;phenyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate.
What is the SMILES notation for sodium;hydride;phenyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The canonical SMILES for sodium;hydride;phenyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate is C=CC(=O)NC(C)(C)CS(=O)(=O)Oc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;phenyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The InChIKey is JZCFRRLKJPUYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S.Na.H/c1-4-12(15)14-13(2,3)10-19(16,17)18-11-8-6-5-7-9-11;;/h4-9H,1,10H2,2-3H3,(H,14,15);;/q;+1;-1.
What are the key properties of sodium;hydride;phenyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
sodium;hydride;phenyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate has a molecular weight of 307.35 g/mol, XLogP of -1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;phenyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate is sourced from PubChem (CID 174882584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).