(1-methylindol-5-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C13H8F9NO3S — CID 11502844

IUPAC(1-methylindol-5-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCn1ccc2cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc21
InChIInChI=1S/C13H8F9NO3S/c1-23-5-4-7-6-8(2-3-9(7)23)26-27(24,25)13(21,22)11(16,17)10(14,15)12(18,19)20/h2-6H,1H3
InChIKeyMWYXCYZJXWPZMS-UHFFFAOYSA-N
MW429.26 g/mol
LogP4.31
Rot. Bonds5

About (1-methylindol-5-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(1-methylindol-5-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 11502844) has the molecular formula C13H8F9NO3S and a molecular weight of 429.26 g/mol. Its IUPAC name is (1-methylindol-5-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(1-methylindol-5-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID11502844
Molecular FormulaC13H8F9NO3S
Molecular Weight429.26 g/mol
Exact Mass429.01
IUPAC Name(1-methylindol-5-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCn1ccc2cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc21
InChIInChI=1S/C13H8F9NO3S/c1-23-5-4-7-6-8(2-3-9(7)23)26-27(24,25)13(21,22)11(16,17)10(14,15)12(18,19)20/h2-6H,1H3
InChIKeyMWYXCYZJXWPZMS-UHFFFAOYSA-N
XLogP4.31
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.26
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-methylindol-5-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-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

Frequently Asked Questions

What is the IUPAC name of (1-methylindol-5-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (1-methylindol-5-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 11502844) is (1-methylindol-5-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (1-methylindol-5-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (1-methylindol-5-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is Cn1ccc2cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc21.
What is the InChIKey of (1-methylindol-5-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is MWYXCYZJXWPZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F9NO3S/c1-23-5-4-7-6-8(2-3-9(7)23)26-27(24,25)13(21,22)11(16,17)10(14,15)12(18,19)20/h2-6H,1H3.
What are the key properties of (1-methylindol-5-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(1-methylindol-5-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 429.26 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylindol-5-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 11502844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).