1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;sulfuric acid

C13H17NO5S — CID 87539292

IUPAC1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;sulfuric acid
SMILESO=S(=O)(O)O.OC1CCC2NC=c3ccccc3=C2C1
InChIInChI=1S/C13H15NO.H2O4S/c15-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13;1-5(2,3)4/h1-4,8,10,13-15H,5-7H2;(H2,1,2,3,4)
InChIKeyVLLGWUISZLZYAA-UHFFFAOYSA-N
MW299.35 g/mol
LogP-0.56
Rot. Bonds

About 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;sulfuric acid

1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;sulfuric acid (PubChem CID 87539292) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;sulfuric acid.

Molecular Properties

Compound Name1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;sulfuric acid
PubChem CID87539292
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;sulfuric acid
SMILESO=S(=O)(O)O.OC1CCC2NC=c3ccccc3=C2C1
InChIInChI=1S/C13H15NO.H2O4S/c15-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13;1-5(2,3)4/h1-4,8,10,13-15H,5-7H2;(H2,1,2,3,4)
InChIKeyVLLGWUISZLZYAA-UHFFFAOYSA-N
XLogP-0.56
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
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;methanesulfonic acid
CID 87539330
1,2,3,4,4a,5-Hexahydrophenanthridin-2-yl methanesulfonate
CID 91561155
1,2,3,4,4a,5-Hexahydrophenanthridin-2-yl hydrogen sulfate
CID 140633803

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;sulfuric acid?
The IUPAC name of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;sulfuric acid (CID 87539292) is 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;sulfuric acid.
What is the SMILES notation for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;sulfuric acid?
The canonical SMILES for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;sulfuric acid is O=S(=O)(O)O.OC1CCC2NC=c3ccccc3=C2C1.
What is the InChIKey of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;sulfuric acid?
The InChIKey is VLLGWUISZLZYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO.H2O4S/c15-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13;1-5(2,3)4/h1-4,8,10,13-15H,5-7H2;(H2,1,2,3,4).
What are the key properties of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;sulfuric acid?
1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;sulfuric acid has a molecular weight of 299.35 g/mol, XLogP of -0.56, 0 rotatable bonds, 4 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-ol;sulfuric acid is sourced from PubChem (CID 87539292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).