1,10-phenanthrolin-3-ylmethanesulfonic acid

C13H10N2O3S — CID 175906264

IUPAC1,10-phenanthrolin-3-ylmethanesulfonic acid
SMILESO=S(=O)(O)Cc1cnc2c(ccc3cccnc32)c1
InChIInChI=1S/C13H10N2O3S/c16-19(17,18)8-9-6-11-4-3-10-2-1-5-14-12(10)13(11)15-7-9/h1-7H,8H2,(H,16,17,18)
InChIKeyXWZKQERWGDSMKA-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.17
Rot. Bonds2

About 1,10-phenanthrolin-3-ylmethanesulfonic acid

1,10-phenanthrolin-3-ylmethanesulfonic acid (PubChem CID 175906264) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is 1,10-phenanthrolin-3-ylmethanesulfonic acid.

Molecular Properties

Compound Name1,10-phenanthrolin-3-ylmethanesulfonic acid
PubChem CID175906264
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name1,10-phenanthrolin-3-ylmethanesulfonic acid
SMILESO=S(=O)(O)Cc1cnc2c(ccc3cccnc32)c1
InChIInChI=1S/C13H10N2O3S/c16-19(17,18)8-9-6-11-4-3-10-2-1-5-14-12(10)13(11)15-7-9/h1-7H,8H2,(H,16,17,18)
InChIKeyXWZKQERWGDSMKA-UHFFFAOYSA-N
XLogP2.17
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylpropyl)-1,10-phenanthroline
CID 174169966
3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
CID 118405011
3-ethenyl-1,10-phenanthroline
CID 58813469
CID 58385596
CID 58385596
osmium;tris(1,10-phenanthroline)
CID 14251798
iridium(3+);1,10-phenanthroline
CID 175702049
1,10-phenanthroline;samarium
CID 174616745
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
europium;1,10-phenanthroline
CID 20606755
bis(1,10-phenanthroline);ruthenium
CID 15001085
oxygen(2-);1,10-phenanthroline;vanadium(4+);sulfate
CID 11595345
potassium;quinolin-8-olate;sulfuric acid
CID 170843806

Frequently Asked Questions

What is the IUPAC name of 1,10-phenanthrolin-3-ylmethanesulfonic acid?
The IUPAC name of 1,10-phenanthrolin-3-ylmethanesulfonic acid (CID 175906264) is 1,10-phenanthrolin-3-ylmethanesulfonic acid.
What is the SMILES notation for 1,10-phenanthrolin-3-ylmethanesulfonic acid?
The canonical SMILES for 1,10-phenanthrolin-3-ylmethanesulfonic acid is O=S(=O)(O)Cc1cnc2c(ccc3cccnc32)c1.
What is the InChIKey of 1,10-phenanthrolin-3-ylmethanesulfonic acid?
The InChIKey is XWZKQERWGDSMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c16-19(17,18)8-9-6-11-4-3-10-2-1-5-14-12(10)13(11)15-7-9/h1-7H,8H2,(H,16,17,18).
What are the key properties of 1,10-phenanthrolin-3-ylmethanesulfonic acid?
1,10-phenanthrolin-3-ylmethanesulfonic acid has a molecular weight of 274.30 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-phenanthrolin-3-ylmethanesulfonic acid is sourced from PubChem (CID 175906264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).