5-oxo-5-phenylbenzo[b]phosphindole-2,8-disulfonic acid

C18H13O7PS2 — CID 101209121

IUPAC5-oxo-5-phenylbenzo[b]phosphindole-2,8-disulfonic acid
SMILESO=P1(c2ccccc2)c2ccc(S(=O)(=O)O)cc2-c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C18H13O7PS2/c19-26(12-4-2-1-3-5-12)17-8-6-13(27(20,21)22)10-15(17)16-11-14(28(23,24)25)7-9-18(16)26/h1-11H,(H,20,21,22)(H,23,24,25)
InChIKeyBDJCILUGGBQFAS-UHFFFAOYSA-N
MW436.40 g/mol
LogP1.80
Rot. Bonds3

About 5-oxo-5-phenylbenzo[b]phosphindole-2,8-disulfonic acid

5-oxo-5-phenylbenzo[b]phosphindole-2,8-disulfonic acid (PubChem CID 101209121) has the molecular formula C18H13O7PS2 and a molecular weight of 436.40 g/mol. Its IUPAC name is 5-oxo-5-phenylbenzo[b]phosphindole-2,8-disulfonic acid.

Molecular Properties

Compound Name5-oxo-5-phenylbenzo[b]phosphindole-2,8-disulfonic acid
PubChem CID101209121
Molecular FormulaC18H13O7PS2
Molecular Weight436.40 g/mol
Exact Mass435.98
IUPAC Name5-oxo-5-phenylbenzo[b]phosphindole-2,8-disulfonic acid
SMILESO=P1(c2ccccc2)c2ccc(S(=O)(=O)O)cc2-c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C18H13O7PS2/c19-26(12-4-2-1-3-5-12)17-8-6-13(27(20,21)22)10-15(17)16-11-14(28(23,24)25)7-9-18(16)26/h1-11H,(H,20,21,22)(H,23,24,25)
InChIKeyBDJCILUGGBQFAS-UHFFFAOYSA-N
XLogP1.80
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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benzenesulfonic acid
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potassium benzenesulfonic acid
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benzenesulfonic acid;silane
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disodium;benzenesulfonic acid;sulfate
CID 159561788
tetracene-2-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-phenylbenzo[b]phosphindole-2,8-disulfonic acid?
The IUPAC name of 5-oxo-5-phenylbenzo[b]phosphindole-2,8-disulfonic acid (CID 101209121) is 5-oxo-5-phenylbenzo[b]phosphindole-2,8-disulfonic acid.
What is the SMILES notation for 5-oxo-5-phenylbenzo[b]phosphindole-2,8-disulfonic acid?
The canonical SMILES for 5-oxo-5-phenylbenzo[b]phosphindole-2,8-disulfonic acid is O=P1(c2ccccc2)c2ccc(S(=O)(=O)O)cc2-c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 5-oxo-5-phenylbenzo[b]phosphindole-2,8-disulfonic acid?
The InChIKey is BDJCILUGGBQFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13O7PS2/c19-26(12-4-2-1-3-5-12)17-8-6-13(27(20,21)22)10-15(17)16-11-14(28(23,24)25)7-9-18(16)26/h1-11H,(H,20,21,22)(H,23,24,25).
What are the key properties of 5-oxo-5-phenylbenzo[b]phosphindole-2,8-disulfonic acid?
5-oxo-5-phenylbenzo[b]phosphindole-2,8-disulfonic acid has a molecular weight of 436.40 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-phenylbenzo[b]phosphindole-2,8-disulfonic acid is sourced from PubChem (CID 101209121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).