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

C14H19NO4S — CID 87539330

IUPAC1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;methanesulfonic acid
SMILESCS(=O)(=O)O.OC1CCC2NC=c3ccccc3=C2C1
InChIInChI=1S/C13H15NO.CH4O3S/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;1H3,(H,2,3,4)
InChIKeyFOLZCDZGFGBGTF-UHFFFAOYSA-N
MW297.38 g/mol
LogP-0.40
Rot. Bonds

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

1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;methanesulfonic acid (PubChem CID 87539330) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;methanesulfonic acid.

Molecular Properties

Compound Name1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;methanesulfonic acid
PubChem CID87539330
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;methanesulfonic acid
SMILESCS(=O)(=O)O.OC1CCC2NC=c3ccccc3=C2C1
InChIInChI=1S/C13H15NO.CH4O3S/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;1H3,(H,2,3,4)
InChIKeyFOLZCDZGFGBGTF-UHFFFAOYSA-N
XLogP-0.40
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
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-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;methanesulfonic acid?
The IUPAC name of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;methanesulfonic acid (CID 87539330) is 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;methanesulfonic acid.
What is the SMILES notation for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;methanesulfonic acid?
The canonical SMILES for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;methanesulfonic acid is CS(=O)(=O)O.OC1CCC2NC=c3ccccc3=C2C1.
What is the InChIKey of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;methanesulfonic acid?
The InChIKey is FOLZCDZGFGBGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO.CH4O3S/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;1H3,(H,2,3,4).
What are the key properties of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;methanesulfonic acid?
1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;methanesulfonic acid has a molecular weight of 297.38 g/mol, XLogP of -0.40, 0 rotatable bonds, 3 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;methanesulfonic acid is sourced from PubChem (CID 87539330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).