phenanthridin-2-yl methanesulfonate

C14H11NO3S — CID 154457207

IUPACphenanthridin-2-yl methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2ncc3ccccc3c2c1
InChIInChI=1S/C14H11NO3S/c1-19(16,17)18-11-6-7-14-13(8-11)12-5-3-2-4-10(12)9-15-14/h2-9H,1H3
InChIKeyJGQPCXXGIYPXQL-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.73
Rot. Bonds2

About phenanthridin-2-yl methanesulfonate

phenanthridin-2-yl methanesulfonate (PubChem CID 154457207) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is phenanthridin-2-yl methanesulfonate.

Molecular Properties

Compound Namephenanthridin-2-yl methanesulfonate
PubChem CID154457207
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Namephenanthridin-2-yl methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2ncc3ccccc3c2c1
InChIInChI=1S/C14H11NO3S/c1-19(16,17)18-11-6-7-14-13(8-11)12-5-3-2-4-10(12)9-15-14/h2-9H,1H3
InChIKeyJGQPCXXGIYPXQL-UHFFFAOYSA-N
XLogP2.73
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

quinolin-6-yl methanesulfonate
CID 157288502
2-methylphenanthridine
CID 14384826
phenanthridine
CID 9189
phenanthridine;platinum(2+)
CID 23616726
phthalazin-1-yl methanesulfonate
CID 173162760
2-nitrophenanthridine
CID 15065495
1,3-benzoxazol-5-yl methanesulfonate
CID 110504385
(6-aminonaphthalen-2-yl) methanesulfonate
CID 54353841
[3-(4-methoxyphenyl)isoquinolin-4-yl] 4-methoxybenzenesulfonate
CID 102229164
2-(1,4-diazepan-1-ylsulfonyl)phenanthridine
CID 19826040
4-ethoxy-3-methylsulfonylquinoline
CID 141129926
ethane;(8-methoxyphenanthridin-3-yl) trifluoromethanesulfonate
CID 167513567

Frequently Asked Questions

What is the IUPAC name of phenanthridin-2-yl methanesulfonate?
The IUPAC name of phenanthridin-2-yl methanesulfonate (CID 154457207) is phenanthridin-2-yl methanesulfonate.
What is the SMILES notation for phenanthridin-2-yl methanesulfonate?
The canonical SMILES for phenanthridin-2-yl methanesulfonate is CS(=O)(=O)Oc1ccc2ncc3ccccc3c2c1.
What is the InChIKey of phenanthridin-2-yl methanesulfonate?
The InChIKey is JGQPCXXGIYPXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S/c1-19(16,17)18-11-6-7-14-13(8-11)12-5-3-2-4-10(12)9-15-14/h2-9H,1H3.
What are the key properties of phenanthridin-2-yl methanesulfonate?
phenanthridin-2-yl methanesulfonate has a molecular weight of 273.31 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthridin-2-yl methanesulfonate is sourced from PubChem (CID 154457207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).