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

C20H21NO3S — CID 141150429

IUPAC1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)OC1CCC2N=Cc3ccccc3C2C1
InChIInChI=1S/C20H21NO3S/c22-25(23,14-15-6-2-1-3-7-15)24-17-10-11-20-19(12-17)18-9-5-4-8-16(18)13-21-20/h1-9,13,17,19-20H,10-12,14H2
InChIKeyJLKMWZOPUXPYHD-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.67
Rot. Bonds4

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

1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl phenylmethanesulfonate (PubChem CID 141150429) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl phenylmethanesulfonate.

Molecular Properties

Compound Name1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl phenylmethanesulfonate
PubChem CID141150429
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)OC1CCC2N=Cc3ccccc3C2C1
InChIInChI=1S/C20H21NO3S/c22-25(23,14-15-6-2-1-3-7-15)24-17-10-11-20-19(12-17)18-9-5-4-8-16(18)13-21-20/h1-9,13,17,19-20H,10-12,14H2
InChIKeyJLKMWZOPUXPYHD-UHFFFAOYSA-N
XLogP3.67
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.67
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-yl methanesulfonate
CID 141121529
1,2,3,4,4a,10b-Hexahydrophenanthridin-2-yl ethanesulfonate
CID 141150418

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl phenylmethanesulfonate?
The IUPAC name of 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl phenylmethanesulfonate (CID 141150429) is 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl phenylmethanesulfonate.
What is the SMILES notation for 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl phenylmethanesulfonate?
The canonical SMILES for 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl phenylmethanesulfonate is O=S(=O)(Cc1ccccc1)OC1CCC2N=Cc3ccccc3C2C1.
What is the InChIKey of 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl phenylmethanesulfonate?
The InChIKey is JLKMWZOPUXPYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c22-25(23,14-15-6-2-1-3-7-15)24-17-10-11-20-19(12-17)18-9-5-4-8-16(18)13-21-20/h1-9,13,17,19-20H,10-12,14H2.
What are the key properties of 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl phenylmethanesulfonate?
1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl phenylmethanesulfonate has a molecular weight of 355.46 g/mol, XLogP of 3.67, 4 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 phenylmethanesulfonate is sourced from PubChem (CID 141150429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).