1,2,3,4,4a,5-hexahydrophenanthridin-2-yl hydrogen sulfate

C13H15NO4S — CID 140633803

IUPAC1,2,3,4,4a,5-hexahydrophenanthridin-2-yl hydrogen sulfate
SMILESO=S(=O)(O)OC1CCC2NC=c3ccccc3=C2C1
InChIInChI=1S/C13H15NO4S/c15-19(16,17)18-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13/h1-4,8,10,13-14H,5-7H2,(H,15,16,17)
InChIKeySKYBTKROELWLND-UHFFFAOYSA-N
MW281.33 g/mol
LogP-0.08
Rot. Bonds2

About 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl hydrogen sulfate

1,2,3,4,4a,5-hexahydrophenanthridin-2-yl hydrogen sulfate (PubChem CID 140633803) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl hydrogen sulfate.

Molecular Properties

Compound Name1,2,3,4,4a,5-hexahydrophenanthridin-2-yl hydrogen sulfate
PubChem CID140633803
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name1,2,3,4,4a,5-hexahydrophenanthridin-2-yl hydrogen sulfate
SMILESO=S(=O)(O)OC1CCC2NC=c3ccccc3=C2C1
InChIInChI=1S/C13H15NO4S/c15-19(16,17)18-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13/h1-4,8,10,13-14H,5-7H2,(H,15,16,17)
InChIKeySKYBTKROELWLND-UHFFFAOYSA-N
XLogP-0.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,4a,5-Hexahydrophenanthridin-2-ol;hydrobromide
CID 87498020
1,2,3,4,4a,5-Hexahydrophenanthridin-2-ol
CID 87498021
1,2,3,4,4a,5-Hexahydrophenanthridin-2-ol;hydrochloride
CID 87538998
1,2,3,4,4a,5-Hexahydrophenanthridin-2-ol;sulfuric acid
CID 87539292
1,2,3,4,4a,5-Hexahydrophenanthridin-2-ol;methanesulfonic acid
CID 87539330
1,2,3,4,4a,5-Hexahydrophenanthridin-7-yl hydrogen sulfate
CID 91219044
1,2,3,4,4a,5-Hexahydrophenanthridin-2-yl methanesulfonate
CID 91561155
6-Methoxy-1,5,6,7,8,8a-hexahydroquinolin-7-yl hydrogen sulfate
CID 154705767

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl hydrogen sulfate?
The IUPAC name of 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl hydrogen sulfate (CID 140633803) is 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl hydrogen sulfate.
What is the SMILES notation for 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl hydrogen sulfate?
The canonical SMILES for 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl hydrogen sulfate is O=S(=O)(O)OC1CCC2NC=c3ccccc3=C2C1.
What is the InChIKey of 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl hydrogen sulfate?
The InChIKey is SKYBTKROELWLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-19(16,17)18-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13/h1-4,8,10,13-14H,5-7H2,(H,15,16,17).
What are the key properties of 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl hydrogen sulfate?
1,2,3,4,4a,5-hexahydrophenanthridin-2-yl hydrogen sulfate has a molecular weight of 281.33 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl hydrogen sulfate is sourced from PubChem (CID 140633803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).