sodium;hydride;propyl 1-(prop-2-enoylamino)ethanesulfonate

C8H16NNaO4S — CID 175477829

IUPACsodium;hydride;propyl 1-(prop-2-enoylamino)ethanesulfonate
SMILESC=CC(=O)NC(C)S(=O)(=O)OCCC.[H-].[Na+]
InChIInChI=1S/C8H15NO4S.Na.H/c1-4-6-13-14(11,12)7(3)9-8(10)5-2;;/h5,7H,2,4,6H2,1,3H3,(H,9,10);;/q;+1;-1
InChIKeyFLBWHHNTNOKJIW-UHFFFAOYSA-N
MW245.28 g/mol
LogP-2.49
Rot. Bonds6

About sodium;hydride;propyl 1-(prop-2-enoylamino)ethanesulfonate

sodium;hydride;propyl 1-(prop-2-enoylamino)ethanesulfonate (PubChem CID 175477829) has the molecular formula C8H16NNaO4S and a molecular weight of 245.28 g/mol. Its IUPAC name is sodium;hydride;propyl 1-(prop-2-enoylamino)ethanesulfonate.

Molecular Properties

Compound Namesodium;hydride;propyl 1-(prop-2-enoylamino)ethanesulfonate
PubChem CID175477829
Molecular FormulaC8H16NNaO4S
Molecular Weight245.28 g/mol
Exact Mass245.07
IUPAC Namesodium;hydride;propyl 1-(prop-2-enoylamino)ethanesulfonate
SMILESC=CC(=O)NC(C)S(=O)(=O)OCCC.[H-].[Na+]
InChIInChI=1S/C8H15NO4S.Na.H/c1-4-6-13-14(11,12)7(3)9-8(10)5-2;;/h5,7H,2,4,6H2,1,3H3,(H,9,10);;/q;+1;-1
InChIKeyFLBWHHNTNOKJIW-UHFFFAOYSA-N
XLogP-2.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 5-2.49
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

1-(prop-2-enoylamino)ethanesulfonic acid
CID 18361641
sodium;hydride;N-propan-2-ylprop-2-enamide
CID 173347226
potassium 1-(prop-2-enoylamino)ethanesulfonate
CID 87553274
sodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate
CID 23683370
propyl propane-2-sulfonate
CID 19702370
sodium N-propan-2-ylprop-2-enamide
CID 19004870
propyl 2-(prop-2-enoylamino)butane-2-sulfonate
CID 175545788
propyl 2-(prop-2-enoylamino)pentane-2-sulfonate
CID 175545774
propyl N-[3-(prop-2-enoylamino)propyl]sulfamate
CID 175159228
N-[(2S)-1-methoxypropan-2-yl]prop-2-enamide
CID 118137430
propyl N-(2-methylpropanoyl)sulfamate
CID 174385988
N-[(2S)-1-sulfamoylpropan-2-yl]prop-2-enamide
CID 167837204

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;propyl 1-(prop-2-enoylamino)ethanesulfonate?
The IUPAC name of sodium;hydride;propyl 1-(prop-2-enoylamino)ethanesulfonate (CID 175477829) is sodium;hydride;propyl 1-(prop-2-enoylamino)ethanesulfonate.
What is the SMILES notation for sodium;hydride;propyl 1-(prop-2-enoylamino)ethanesulfonate?
The canonical SMILES for sodium;hydride;propyl 1-(prop-2-enoylamino)ethanesulfonate is C=CC(=O)NC(C)S(=O)(=O)OCCC.[H-].[Na+].
What is the InChIKey of sodium;hydride;propyl 1-(prop-2-enoylamino)ethanesulfonate?
The InChIKey is FLBWHHNTNOKJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S.Na.H/c1-4-6-13-14(11,12)7(3)9-8(10)5-2;;/h5,7H,2,4,6H2,1,3H3,(H,9,10);;/q;+1;-1.
What are the key properties of sodium;hydride;propyl 1-(prop-2-enoylamino)ethanesulfonate?
sodium;hydride;propyl 1-(prop-2-enoylamino)ethanesulfonate has a molecular weight of 245.28 g/mol, XLogP of -2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;propyl 1-(prop-2-enoylamino)ethanesulfonate is sourced from PubChem (CID 175477829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).