1,2,3,4-tetrahydroacridin-9-yl 4-methoxybenzenesulfonate

C20H19NO4S — CID 23729778

IUPAC1,2,3,4-tetrahydroacridin-9-yl 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2c3c(nc4ccccc24)CCCC3)cc1
InChIInChI=1S/C20H19NO4S/c1-24-14-10-12-15(13-11-14)26(22,23)25-20-16-6-2-4-8-18(16)21-19-9-5-3-7-17(19)20/h2,4,6,8,10-13H,3,5,7,9H2,1H3
InChIKeyRNPDWGXMXKPEKE-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.89
Rot. Bonds4

About 1,2,3,4-tetrahydroacridin-9-yl 4-methoxybenzenesulfonate

1,2,3,4-tetrahydroacridin-9-yl 4-methoxybenzenesulfonate (PubChem CID 23729778) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroacridin-9-yl 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name1,2,3,4-tetrahydroacridin-9-yl 4-methoxybenzenesulfonate
PubChem CID23729778
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name1,2,3,4-tetrahydroacridin-9-yl 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2c3c(nc4ccccc24)CCCC3)cc1
InChIInChI=1S/C20H19NO4S/c1-24-14-10-12-15(13-11-14)26(22,23)25-20-16-6-2-4-8-18(16)21-19-9-5-3-7-17(19)20/h2,4,6,8,10-13H,3,5,7,9H2,1H3
InChIKeyRNPDWGXMXKPEKE-UHFFFAOYSA-N
XLogP3.89
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.89
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 1,2,3,4-tetrahydroacridin-9-yl 4-methoxybenzenesulfonate?
The IUPAC name of 1,2,3,4-tetrahydroacridin-9-yl 4-methoxybenzenesulfonate (CID 23729778) is 1,2,3,4-tetrahydroacridin-9-yl 4-methoxybenzenesulfonate.
What is the SMILES notation for 1,2,3,4-tetrahydroacridin-9-yl 4-methoxybenzenesulfonate?
The canonical SMILES for 1,2,3,4-tetrahydroacridin-9-yl 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2c3c(nc4ccccc24)CCCC3)cc1.
What is the InChIKey of 1,2,3,4-tetrahydroacridin-9-yl 4-methoxybenzenesulfonate?
The InChIKey is RNPDWGXMXKPEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-24-14-10-12-15(13-11-14)26(22,23)25-20-16-6-2-4-8-18(16)21-19-9-5-3-7-17(19)20/h2,4,6,8,10-13H,3,5,7,9H2,1H3.
What are the key properties of 1,2,3,4-tetrahydroacridin-9-yl 4-methoxybenzenesulfonate?
1,2,3,4-tetrahydroacridin-9-yl 4-methoxybenzenesulfonate has a molecular weight of 369.44 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydroacridin-9-yl 4-methoxybenzenesulfonate is sourced from PubChem (CID 23729778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).