8-fluoro-6-oxo-5H-phenanthridine-3-sulfonic acid

C13H8FNO4S — CID 10085758

IUPAC8-fluoro-6-oxo-5H-phenanthridine-3-sulfonic acid
SMILESO=c1[nH]c2cc(S(=O)(=O)O)ccc2c2ccc(F)cc12
InChIInChI=1S/C13H8FNO4S/c14-7-1-3-9-10-4-2-8(20(17,18)19)6-12(10)15-13(16)11(9)5-7/h1-6H,(H,15,16)(H,17,18,19)
InChIKeyQVLLIIKSJSAYEC-UHFFFAOYSA-N
MW293.27 g/mol
LogP2.07
Rot. Bonds1

About 8-fluoro-6-oxo-5H-phenanthridine-3-sulfonic acid

8-fluoro-6-oxo-5H-phenanthridine-3-sulfonic acid (PubChem CID 10085758) has the molecular formula C13H8FNO4S and a molecular weight of 293.27 g/mol. Its IUPAC name is 8-fluoro-6-oxo-5H-phenanthridine-3-sulfonic acid.

Molecular Properties

Compound Name8-fluoro-6-oxo-5H-phenanthridine-3-sulfonic acid
PubChem CID10085758
Molecular FormulaC13H8FNO4S
Molecular Weight293.27 g/mol
Exact Mass293.02
IUPAC Name8-fluoro-6-oxo-5H-phenanthridine-3-sulfonic acid
SMILESO=c1[nH]c2cc(S(=O)(=O)O)ccc2c2ccc(F)cc12
InChIInChI=1S/C13H8FNO4S/c14-7-1-3-9-10-4-2-8(20(17,18)19)6-12(10)15-13(16)11(9)5-7/h1-6H,(H,15,16)(H,17,18,19)
InChIKeyQVLLIIKSJSAYEC-UHFFFAOYSA-N
XLogP2.07
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

8-fluoro-6-oxo-5H-phenanthridine-3-carbonyl chloride
CID 22727932
4-fluorobenzenesulfonic acid;hydrochloride
CID 87503782
3-methyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid
CID 22642147
3,9-difluoro-8-propan-2-yl-5H-phenanthridin-6-one;molecular hydrogen
CID 178050281
37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid
CID 136722617
8-fluoro-3-(hydroxymethyl)-5H-benzo[c][1,5]naphthyridin-6-one
CID 167179091
7-fluoro-4-methyl-2-oxo-1H-quinoline-3-carbaldehyde
CID 84620523
CID 87440043
CID 87440043
2-(3-hydroxy-6-sulfo-1H-indol-2-yl)-3-oxoindole-6-sulfonic acid
CID 136632797
4-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzene-1,3-disulfonic acid
CID 159013050
4-(4-fluorobenzoyl)benzenesulfonic acid
CID 139945300
6-fluoro-9H-carbazol-2-ol
CID 162369909

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-oxo-5H-phenanthridine-3-sulfonic acid?
The IUPAC name of 8-fluoro-6-oxo-5H-phenanthridine-3-sulfonic acid (CID 10085758) is 8-fluoro-6-oxo-5H-phenanthridine-3-sulfonic acid.
What is the SMILES notation for 8-fluoro-6-oxo-5H-phenanthridine-3-sulfonic acid?
The canonical SMILES for 8-fluoro-6-oxo-5H-phenanthridine-3-sulfonic acid is O=c1[nH]c2cc(S(=O)(=O)O)ccc2c2ccc(F)cc12.
What is the InChIKey of 8-fluoro-6-oxo-5H-phenanthridine-3-sulfonic acid?
The InChIKey is QVLLIIKSJSAYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNO4S/c14-7-1-3-9-10-4-2-8(20(17,18)19)6-12(10)15-13(16)11(9)5-7/h1-6H,(H,15,16)(H,17,18,19).
What are the key properties of 8-fluoro-6-oxo-5H-phenanthridine-3-sulfonic acid?
8-fluoro-6-oxo-5H-phenanthridine-3-sulfonic acid has a molecular weight of 293.27 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-oxo-5H-phenanthridine-3-sulfonic acid is sourced from PubChem (CID 10085758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).