sodium 2-octylpyrrole-1-sulfonate

C12H20NNaO3S — CID 23663213

IUPACsodium 2-octylpyrrole-1-sulfonate
SMILESCCCCCCCCc1cccn1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H21NO3S.Na/c1-2-3-4-5-6-7-9-12-10-8-11-13(12)17(14,15)16;/h8,10-11H,2-7,9H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyBLNXRVFEYQNKCM-UHFFFAOYSA-M
MW281.35 g/mol
LogP-0.30
Rot. Bonds8

About sodium 2-octylpyrrole-1-sulfonate

sodium 2-octylpyrrole-1-sulfonate (PubChem CID 23663213) has the molecular formula C12H20NNaO3S and a molecular weight of 281.35 g/mol. Its IUPAC name is sodium 2-octylpyrrole-1-sulfonate.

Molecular Properties

Compound Namesodium 2-octylpyrrole-1-sulfonate
PubChem CID23663213
Molecular FormulaC12H20NNaO3S
Molecular Weight281.35 g/mol
Exact Mass281.11
IUPAC Namesodium 2-octylpyrrole-1-sulfonate
SMILESCCCCCCCCc1cccn1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H21NO3S.Na/c1-2-3-4-5-6-7-9-12-10-8-11-13(12)17(14,15)16;/h8,10-11H,2-7,9H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyBLNXRVFEYQNKCM-UHFFFAOYSA-M
XLogP-0.30
TPSA62.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 2-octylpyrrole-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

disodium;undecylbenzene;sulfate
CID 159605897
sodium 2-tridecylbenzenesulfonate
CID 23699607
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
1-(bromomethyl)-2-hexylpyrrole
CID 175000826
calcium;sodium;tris(2-dodecylbenzenesulfonate)
CID 173444028
1-tert-butyl-2-octylpyrrole;hydrobromide
CID 174917622
disodium;2-dodecylbenzenesulfonate;hypochlorite
CID 173122199
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
magnesium bis(2-tetracontylbenzenesulfonate)
CID 101306554
bis(2-hexylbenzenesulfonate);iron(2+)
CID 88621063
antimony(3+);tris(2-dodecylbenzenesulfonate)
CID 23463604

Frequently Asked Questions

What is the IUPAC name of sodium 2-octylpyrrole-1-sulfonate?
The IUPAC name of sodium 2-octylpyrrole-1-sulfonate (CID 23663213) is sodium 2-octylpyrrole-1-sulfonate.
What is the SMILES notation for sodium 2-octylpyrrole-1-sulfonate?
The canonical SMILES for sodium 2-octylpyrrole-1-sulfonate is CCCCCCCCc1cccn1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-octylpyrrole-1-sulfonate?
The InChIKey is BLNXRVFEYQNKCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21NO3S.Na/c1-2-3-4-5-6-7-9-12-10-8-11-13(12)17(14,15)16;/h8,10-11H,2-7,9H2,1H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 2-octylpyrrole-1-sulfonate?
sodium 2-octylpyrrole-1-sulfonate has a molecular weight of 281.35 g/mol, XLogP of -0.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-octylpyrrole-1-sulfonate is sourced from PubChem (CID 23663213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).