1,2,3,4,4a,5-hexahydrophenanthridin-2-yl methanesulfonate

C14H17NO3S — CID 91561155

IUPAC1,2,3,4,4a,5-hexahydrophenanthridin-2-yl methanesulfonate
SMILESCS(=O)(=O)OC1CCC2NC=c3ccccc3=C2C1
InChIInChI=1S/C14H17NO3S/c1-19(16,17)18-11-6-7-14-13(8-11)12-5-3-2-4-10(12)9-15-14/h2-5,9,11,14-15H,6-8H2,1H3
InChIKeyVPPSFIYKSZBLLL-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.08
Rot. Bonds2

About 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl methanesulfonate

1,2,3,4,4a,5-hexahydrophenanthridin-2-yl methanesulfonate (PubChem CID 91561155) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl methanesulfonate.

Molecular Properties

Compound Name1,2,3,4,4a,5-hexahydrophenanthridin-2-yl methanesulfonate
PubChem CID91561155
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name1,2,3,4,4a,5-hexahydrophenanthridin-2-yl methanesulfonate
SMILESCS(=O)(=O)OC1CCC2NC=c3ccccc3=C2C1
InChIInChI=1S/C14H17NO3S/c1-19(16,17)18-11-6-7-14-13(8-11)12-5-3-2-4-10(12)9-15-14/h2-5,9,11,14-15H,6-8H2,1H3
InChIKeyVPPSFIYKSZBLLL-UHFFFAOYSA-N
XLogP0.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.08
H-Bond Donors ≤ 51
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,5-Hexahydrophenanthridin-2-ol;sulfuric acid
CID 87539292
1,2,3,4,4a,5-Hexahydrophenanthridin-2-ol;methanesulfonic acid
CID 87539330
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-yl methanesulfonate?
The IUPAC name of 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl methanesulfonate (CID 91561155) is 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl methanesulfonate.
What is the SMILES notation for 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl methanesulfonate?
The canonical SMILES for 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl methanesulfonate is CS(=O)(=O)OC1CCC2NC=c3ccccc3=C2C1.
What is the InChIKey of 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl methanesulfonate?
The InChIKey is VPPSFIYKSZBLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-19(16,17)18-11-6-7-14-13(8-11)12-5-3-2-4-10(12)9-15-14/h2-5,9,11,14-15H,6-8H2,1H3.
What are the key properties of 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl methanesulfonate?
1,2,3,4,4a,5-hexahydrophenanthridin-2-yl methanesulfonate has a molecular weight of 279.36 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 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-yl methanesulfonate is sourced from PubChem (CID 91561155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).