sodium 8-(prop-2-enoylamino)octane-1-sulfonate

C11H20NNaO4S — CID 141402013

IUPACsodium 8-(prop-2-enoylamino)octane-1-sulfonate
SMILESC=CC(=O)NCCCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H21NO4S.Na/c1-2-11(13)12-9-7-5-3-4-6-8-10-17(14,15)16;/h2H,1,3-10H2,(H,12,13)(H,14,15,16);/q;+1/p-1
InChIKeyFVIUVILNLFHMKT-UHFFFAOYSA-M
MW285.34 g/mol
LogP-1.82
Rot. Bonds10

About sodium 8-(prop-2-enoylamino)octane-1-sulfonate

sodium 8-(prop-2-enoylamino)octane-1-sulfonate (PubChem CID 141402013) has the molecular formula C11H20NNaO4S and a molecular weight of 285.34 g/mol. Its IUPAC name is sodium 8-(prop-2-enoylamino)octane-1-sulfonate.

Molecular Properties

Compound Namesodium 8-(prop-2-enoylamino)octane-1-sulfonate
PubChem CID141402013
Molecular FormulaC11H20NNaO4S
Molecular Weight285.34 g/mol
Exact Mass285.10
IUPAC Namesodium 8-(prop-2-enoylamino)octane-1-sulfonate
SMILESC=CC(=O)NCCCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H21NO4S.Na/c1-2-11(13)12-9-7-5-3-4-6-8-10-17(14,15)16;/h2H,1,3-10H2,(H,12,13)(H,14,15,16);/q;+1/p-1
InChIKeyFVIUVILNLFHMKT-UHFFFAOYSA-M
XLogP-1.82
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-1.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze sodium 8-(prop-2-enoylamino)octane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(prop-2-enoylamino)octane-1-sulfonic acid
CID 21454264
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
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
3-[2-(prop-2-enoylamino)ethoxy]propane-1-sulfonate
CID 154597585
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
4-(prop-2-enoylamino)butylsulfonylsulfamic acid
CID 174995939
dimethyl-[3-(prop-2-enoylamino)propyl]azanium;ethanesulfonate
CID 139988400
N-heptadecylprop-2-enamide
CID 20727742
4-acetamidobutane-1-sulfonate
CID 21045154
15-(prop-2-enoylamino)pentadecanoic acid
CID 71528159
dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium
CID 118143888

Frequently Asked Questions

What is the IUPAC name of sodium 8-(prop-2-enoylamino)octane-1-sulfonate?
The IUPAC name of sodium 8-(prop-2-enoylamino)octane-1-sulfonate (CID 141402013) is sodium 8-(prop-2-enoylamino)octane-1-sulfonate.
What is the SMILES notation for sodium 8-(prop-2-enoylamino)octane-1-sulfonate?
The canonical SMILES for sodium 8-(prop-2-enoylamino)octane-1-sulfonate is C=CC(=O)NCCCCCCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 8-(prop-2-enoylamino)octane-1-sulfonate?
The InChIKey is FVIUVILNLFHMKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21NO4S.Na/c1-2-11(13)12-9-7-5-3-4-6-8-10-17(14,15)16;/h2H,1,3-10H2,(H,12,13)(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 8-(prop-2-enoylamino)octane-1-sulfonate?
sodium 8-(prop-2-enoylamino)octane-1-sulfonate has a molecular weight of 285.34 g/mol, XLogP of -1.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-(prop-2-enoylamino)octane-1-sulfonate is sourced from PubChem (CID 141402013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).