1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl ethanesulfonate

C15H19NO3S — CID 141150418

IUPAC1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl ethanesulfonate
SMILESCCS(=O)(=O)OC1CCC2N=Cc3ccccc3C2C1
InChIInChI=1S/C15H19NO3S/c1-2-20(17,18)19-12-7-8-15-14(9-12)13-6-4-3-5-11(13)10-16-15/h3-6,10,12,14-15H,2,7-9H2,1H3
InChIKeyZDZJXKOFYWEYFM-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.49
Rot. Bonds3

About 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl ethanesulfonate

1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl ethanesulfonate (PubChem CID 141150418) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl ethanesulfonate.

Molecular Properties

Compound Name1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl ethanesulfonate
PubChem CID141150418
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl ethanesulfonate
SMILESCCS(=O)(=O)OC1CCC2N=Cc3ccccc3C2C1
InChIInChI=1S/C15H19NO3S/c1-2-20(17,18)19-12-7-8-15-14(9-12)13-6-4-3-5-11(13)10-16-15/h3-6,10,12,14-15H,2,7-9H2,1H3
InChIKeyZDZJXKOFYWEYFM-UHFFFAOYSA-N
XLogP2.49
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,4a,10b-Hexahydrophenanthridin-2-ol
CID 17989071
1,2,3,4,4a,10b-Hexahydrophenanthridin-2-ol;hydrochloride
CID 141121509
(1-Methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) methanesulfonate
CID 141121515
1,2,3,4,4a,10b-Hexahydrophenanthridin-2-yl methanesulfonate
CID 141121529
1,2,3,4,4a,10b-Hexahydrophenanthridin-2-ol;hydrobromide
CID 141150428
1,2,3,4,4a,10b-Hexahydrophenanthridin-2-yl phenylmethanesulfonate
CID 141150429

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl ethanesulfonate?
The IUPAC name of 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl ethanesulfonate (CID 141150418) is 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl ethanesulfonate.
What is the SMILES notation for 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl ethanesulfonate?
The canonical SMILES for 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl ethanesulfonate is CCS(=O)(=O)OC1CCC2N=Cc3ccccc3C2C1.
What is the InChIKey of 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl ethanesulfonate?
The InChIKey is ZDZJXKOFYWEYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-2-20(17,18)19-12-7-8-15-14(9-12)13-6-4-3-5-11(13)10-16-15/h3-6,10,12,14-15H,2,7-9H2,1H3.
What are the key properties of 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl ethanesulfonate?
1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl ethanesulfonate has a molecular weight of 293.39 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl ethanesulfonate is sourced from PubChem (CID 141150418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).