(4-cyclobutylphenyl) 5-methoxypyridine-3-sulfonate

C16H17NO4S — CID 146132424

IUPAC(4-cyclobutylphenyl) 5-methoxypyridine-3-sulfonate
SMILESCOc1cncc(S(=O)(=O)Oc2ccc(C3CCC3)cc2)c1
InChIInChI=1S/C16H17NO4S/c1-20-15-9-16(11-17-10-15)22(18,19)21-14-7-5-13(6-8-14)12-3-2-4-12/h5-12H,2-4H2,1H3
InChIKeyCXJZUQDSHKESKT-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.13
Rot. Bonds5

About (4-cyclobutylphenyl) 5-methoxypyridine-3-sulfonate

(4-cyclobutylphenyl) 5-methoxypyridine-3-sulfonate (PubChem CID 146132424) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is (4-cyclobutylphenyl) 5-methoxypyridine-3-sulfonate.

Molecular Properties

Compound Name(4-cyclobutylphenyl) 5-methoxypyridine-3-sulfonate
PubChem CID146132424
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name(4-cyclobutylphenyl) 5-methoxypyridine-3-sulfonate
SMILESCOc1cncc(S(=O)(=O)Oc2ccc(C3CCC3)cc2)c1
InChIInChI=1S/C16H17NO4S/c1-20-15-9-16(11-17-10-15)22(18,19)21-14-7-5-13(6-8-14)12-3-2-4-12/h5-12H,2-4H2,1H3
InChIKeyCXJZUQDSHKESKT-UHFFFAOYSA-N
XLogP3.13
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyclobutylphenyl) 5-methoxypyridine-3-sulfonate?
The IUPAC name of (4-cyclobutylphenyl) 5-methoxypyridine-3-sulfonate (CID 146132424) is (4-cyclobutylphenyl) 5-methoxypyridine-3-sulfonate.
What is the SMILES notation for (4-cyclobutylphenyl) 5-methoxypyridine-3-sulfonate?
The canonical SMILES for (4-cyclobutylphenyl) 5-methoxypyridine-3-sulfonate is COc1cncc(S(=O)(=O)Oc2ccc(C3CCC3)cc2)c1.
What is the InChIKey of (4-cyclobutylphenyl) 5-methoxypyridine-3-sulfonate?
The InChIKey is CXJZUQDSHKESKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-20-15-9-16(11-17-10-15)22(18,19)21-14-7-5-13(6-8-14)12-3-2-4-12/h5-12H,2-4H2,1H3.
What are the key properties of (4-cyclobutylphenyl) 5-methoxypyridine-3-sulfonate?
(4-cyclobutylphenyl) 5-methoxypyridine-3-sulfonate has a molecular weight of 319.38 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutylphenyl) 5-methoxypyridine-3-sulfonate is sourced from PubChem (CID 146132424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).