(1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) methanesulfonate

C15H19NO4S — CID 141121515

IUPAC(1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) methanesulfonate
SMILESCOC1C(OS(C)(=O)=O)CCC2N=Cc3ccccc3C21
InChIInChI=1S/C15H19NO4S/c1-19-15-13(20-21(2,17)18)8-7-12-14(15)11-6-4-3-5-10(11)9-16-12/h3-6,9,12-15H,7-8H2,1-2H3
InChIKeyXTTPYBCUVFNLRJ-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.72
Rot. Bonds3

About (1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) methanesulfonate

(1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) methanesulfonate (PubChem CID 141121515) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) methanesulfonate.

Molecular Properties

Compound Name(1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) methanesulfonate
PubChem CID141121515
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) methanesulfonate
SMILESCOC1C(OS(C)(=O)=O)CCC2N=Cc3ccccc3C21
InChIInChI=1S/C15H19NO4S/c1-19-15-13(20-21(2,17)18)8-7-12-14(15)11-6-4-3-5-10(11)9-16-12/h3-6,9,12-15H,7-8H2,1-2H3
InChIKeyXTTPYBCUVFNLRJ-UHFFFAOYSA-N
XLogP1.72
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.72
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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Related Compounds

1-Ethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 140633805
1-Methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
CID 141121513
1-Methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 141121514
(1-Methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) hydrogen sulfate
CID 141121528
1,2,3,4,4a,10b-Hexahydrophenanthridin-2-yl methanesulfonate
CID 141121529
1,2,3,4,4a,10b-Hexahydrophenanthridin-2-yl ethanesulfonate
CID 141150418
1-Ethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
CID 161294902

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) methanesulfonate?
The IUPAC name of (1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) methanesulfonate (CID 141121515) is (1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) methanesulfonate.
What is the SMILES notation for (1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) methanesulfonate?
The canonical SMILES for (1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) methanesulfonate is COC1C(OS(C)(=O)=O)CCC2N=Cc3ccccc3C21.
What is the InChIKey of (1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) methanesulfonate?
The InChIKey is XTTPYBCUVFNLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-19-15-13(20-21(2,17)18)8-7-12-14(15)11-6-4-3-5-10(11)9-16-12/h3-6,9,12-15H,7-8H2,1-2H3.
What are the key properties of (1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) methanesulfonate?
(1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) methanesulfonate has a molecular weight of 309.39 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) methanesulfonate is sourced from PubChem (CID 141121515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).