pyridin-2-yl 4-propoxynaphthalene-1-sulfonate

C18H17NO4S — CID 91758618

IUPACpyridin-2-yl 4-propoxynaphthalene-1-sulfonate
SMILESCCCOc1ccc(S(=O)(=O)Oc2ccccn2)c2ccccc12
InChIInChI=1S/C18H17NO4S/c1-2-13-22-16-10-11-17(15-8-4-3-7-14(15)16)24(20,21)23-18-9-5-6-12-19-18/h3-12H,2,13H2,1H3
InChIKeyGNWYAHOXILXLJN-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.79
Rot. Bonds6

About pyridin-2-yl 4-propoxynaphthalene-1-sulfonate

pyridin-2-yl 4-propoxynaphthalene-1-sulfonate (PubChem CID 91758618) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is pyridin-2-yl 4-propoxynaphthalene-1-sulfonate.

Molecular Properties

Compound Namepyridin-2-yl 4-propoxynaphthalene-1-sulfonate
PubChem CID91758618
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Namepyridin-2-yl 4-propoxynaphthalene-1-sulfonate
SMILESCCCOc1ccc(S(=O)(=O)Oc2ccccn2)c2ccccc12
InChIInChI=1S/C18H17NO4S/c1-2-13-22-16-10-11-17(15-8-4-3-7-14(15)16)24(20,21)23-18-9-5-6-12-19-18/h3-12H,2,13H2,1H3
InChIKeyGNWYAHOXILXLJN-UHFFFAOYSA-N
XLogP3.79
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.79
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 pyridin-2-yl 4-propoxynaphthalene-1-sulfonate?
The IUPAC name of pyridin-2-yl 4-propoxynaphthalene-1-sulfonate (CID 91758618) is pyridin-2-yl 4-propoxynaphthalene-1-sulfonate.
What is the SMILES notation for pyridin-2-yl 4-propoxynaphthalene-1-sulfonate?
The canonical SMILES for pyridin-2-yl 4-propoxynaphthalene-1-sulfonate is CCCOc1ccc(S(=O)(=O)Oc2ccccn2)c2ccccc12.
What is the InChIKey of pyridin-2-yl 4-propoxynaphthalene-1-sulfonate?
The InChIKey is GNWYAHOXILXLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-2-13-22-16-10-11-17(15-8-4-3-7-14(15)16)24(20,21)23-18-9-5-6-12-19-18/h3-12H,2,13H2,1H3.
What are the key properties of pyridin-2-yl 4-propoxynaphthalene-1-sulfonate?
pyridin-2-yl 4-propoxynaphthalene-1-sulfonate has a molecular weight of 343.40 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-yl 4-propoxynaphthalene-1-sulfonate is sourced from PubChem (CID 91758618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).