4-methylpentyl 6-chloropyridine-3-sulfonate

C11H16ClNO3S — CID 91598323

IUPAC4-methylpentyl 6-chloropyridine-3-sulfonate
SMILESCC(C)CCCOS(=O)(=O)c1ccc(Cl)nc1
InChIInChI=1S/C11H16ClNO3S/c1-9(2)4-3-7-16-17(14,15)10-5-6-11(12)13-8-10/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyAPBUGXZOWPDKAG-UHFFFAOYSA-N
MW277.77 g/mol
LogP2.88
Rot. Bonds6

About 4-methylpentyl 6-chloropyridine-3-sulfonate

4-methylpentyl 6-chloropyridine-3-sulfonate (PubChem CID 91598323) has the molecular formula C11H16ClNO3S and a molecular weight of 277.77 g/mol. Its IUPAC name is 4-methylpentyl 6-chloropyridine-3-sulfonate.

Molecular Properties

Compound Name4-methylpentyl 6-chloropyridine-3-sulfonate
PubChem CID91598323
Molecular FormulaC11H16ClNO3S
Molecular Weight277.77 g/mol
Exact Mass277.05
IUPAC Name4-methylpentyl 6-chloropyridine-3-sulfonate
SMILESCC(C)CCCOS(=O)(=O)c1ccc(Cl)nc1
InChIInChI=1S/C11H16ClNO3S/c1-9(2)4-3-7-16-17(14,15)10-5-6-11(12)13-8-10/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyAPBUGXZOWPDKAG-UHFFFAOYSA-N
XLogP2.88
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.77
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-methylpentyl 6-chloropyridine-3-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 4-methylpentyl 6-chloropyridine-3-sulfonate?
The IUPAC name of 4-methylpentyl 6-chloropyridine-3-sulfonate (CID 91598323) is 4-methylpentyl 6-chloropyridine-3-sulfonate.
What is the SMILES notation for 4-methylpentyl 6-chloropyridine-3-sulfonate?
The canonical SMILES for 4-methylpentyl 6-chloropyridine-3-sulfonate is CC(C)CCCOS(=O)(=O)c1ccc(Cl)nc1.
What is the InChIKey of 4-methylpentyl 6-chloropyridine-3-sulfonate?
The InChIKey is APBUGXZOWPDKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO3S/c1-9(2)4-3-7-16-17(14,15)10-5-6-11(12)13-8-10/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 4-methylpentyl 6-chloropyridine-3-sulfonate?
4-methylpentyl 6-chloropyridine-3-sulfonate has a molecular weight of 277.77 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 6-chloropyridine-3-sulfonate is sourced from PubChem (CID 91598323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).