3-[2-(prop-2-enoylamino)ethoxy]propane-1-sulfonate

C8H14NO5S- — CID 154597585

IUPAC3-[2-(prop-2-enoylamino)ethoxy]propane-1-sulfonate
SMILESC=CC(=O)NCCOCCCS(=O)(=O)[O-]
InChIInChI=1S/C8H15NO5S/c1-2-8(10)9-4-6-14-5-3-7-15(11,12)13/h2H,1,3-7H2,(H,9,10)(H,11,12,13)/p-1
InChIKeyYFELCAIKQZHKSM-UHFFFAOYSA-M
MW236.27 g/mol
LogP-0.76
Rot. Bonds8

About 3-[2-(prop-2-enoylamino)ethoxy]propane-1-sulfonate

3-[2-(prop-2-enoylamino)ethoxy]propane-1-sulfonate (PubChem CID 154597585) has the molecular formula C8H14NO5S- and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[2-(prop-2-enoylamino)ethoxy]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-(prop-2-enoylamino)ethoxy]propane-1-sulfonate
PubChem CID154597585
Molecular FormulaC8H14NO5S-
Molecular Weight236.27 g/mol
Exact Mass236.06
IUPAC Name3-[2-(prop-2-enoylamino)ethoxy]propane-1-sulfonate
SMILESC=CC(=O)NCCOCCCS(=O)(=O)[O-]
InChIInChI=1S/C8H15NO5S/c1-2-8(10)9-4-6-14-5-3-7-15(11,12)13/h2H,1,3-7H2,(H,9,10)(H,11,12,13)/p-1
InChIKeyYFELCAIKQZHKSM-UHFFFAOYSA-M
XLogP-0.76
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 8-(prop-2-enoylamino)octane-1-sulfonate
CID 141402013
N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide
CID 58402359
N-[3-[4-[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide
CID 11522493
N-[2-(2-aminoethoxy)ethyl]prop-2-enamide
CID 88553408
N-[3-(2-hydroxyethoxy)propyl]prop-2-enamide
CID 106305722
N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide
CID 172914434
3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate
CID 118143737
5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate
CID 118143522
3-prop-2-enoxypropane-1-sulfonate
CID 3556888
6-(prop-2-enoylamino)-N-[2-[2-[2-[6-(prop-2-enoylamino)hexanoylamino]ethoxy]ethoxy]ethyl]hexanamide
CID 166503839
tert-butyl N-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethyl]carbamate
CID 101164544
potassium 3-prop-2-enoyloxypropane-1-sulfonate
CID 23663682

Frequently Asked Questions

What is the IUPAC name of 3-[2-(prop-2-enoylamino)ethoxy]propane-1-sulfonate?
The IUPAC name of 3-[2-(prop-2-enoylamino)ethoxy]propane-1-sulfonate (CID 154597585) is 3-[2-(prop-2-enoylamino)ethoxy]propane-1-sulfonate.
What is the SMILES notation for 3-[2-(prop-2-enoylamino)ethoxy]propane-1-sulfonate?
The canonical SMILES for 3-[2-(prop-2-enoylamino)ethoxy]propane-1-sulfonate is C=CC(=O)NCCOCCCS(=O)(=O)[O-].
What is the InChIKey of 3-[2-(prop-2-enoylamino)ethoxy]propane-1-sulfonate?
The InChIKey is YFELCAIKQZHKSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15NO5S/c1-2-8(10)9-4-6-14-5-3-7-15(11,12)13/h2H,1,3-7H2,(H,9,10)(H,11,12,13)/p-1.
What are the key properties of 3-[2-(prop-2-enoylamino)ethoxy]propane-1-sulfonate?
3-[2-(prop-2-enoylamino)ethoxy]propane-1-sulfonate has a molecular weight of 236.27 g/mol, XLogP of -0.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(prop-2-enoylamino)ethoxy]propane-1-sulfonate is sourced from PubChem (CID 154597585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).