4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid

C18H15O6PS2 — CID 4303689

IUPAC4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(P(c2ccccc2)c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C18H15O6PS2/c19-26(20,21)17-10-6-15(7-11-17)25(14-4-2-1-3-5-14)16-8-12-18(13-9-16)27(22,23)24/h1-13H,(H,19,20,21)(H,22,23,24)
InChIKeyHEMCNETVISWSCS-UHFFFAOYSA-N
MW422.42 g/mol
LogP1.94
Rot. Bonds5

About 4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid

4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid (PubChem CID 4303689) has the molecular formula C18H15O6PS2 and a molecular weight of 422.42 g/mol. Its IUPAC name is 4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid
PubChem CID4303689
Molecular FormulaC18H15O6PS2
Molecular Weight422.42 g/mol
Exact Mass422.00
IUPAC Name4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(P(c2ccccc2)c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C18H15O6PS2/c19-26(20,21)17-10-6-15(7-11-17)25(14-4-2-1-3-5-14)16-8-12-18(13-9-16)27(22,23)24/h1-13H,(H,19,20,21)(H,22,23,24)
InChIKeyHEMCNETVISWSCS-UHFFFAOYSA-N
XLogP1.94
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-diphenylphosphanylbenzenesulfonic acid;methylsulfinylmethane;hydrate
CID 118878602
azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 173085808
benzenesulfonic acid
CID 87196622
4-(1-hydroxyethoxy)benzenesulfonic acid;triphenylphosphane
CID 173357078
3-diphenylphosphanyl-4-methylbenzenesulfonic acid
CID 57230393
potassium benzenesulfonic acid
CID 19930600
benzenesulfonic acid;manganese
CID 87184776
benzenesulfonic acid;silane
CID 175365915
disodium;benzenesulfonic acid;sulfate
CID 159561788
gold;trifluoromethanesulfonic acid;triphenylphosphane
CID 158410335
benzenesulfonic acid;mercury(1+);hydrate
CID 21150893
tricalcium;benzenesulfonic acid;hydride
CID 173198982

Frequently Asked Questions

What is the IUPAC name of 4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid?
The IUPAC name of 4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid (CID 4303689) is 4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid.
What is the SMILES notation for 4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid?
The canonical SMILES for 4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(P(c2ccccc2)c2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid?
The InChIKey is HEMCNETVISWSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15O6PS2/c19-26(20,21)17-10-6-15(7-11-17)25(14-4-2-1-3-5-14)16-8-12-18(13-9-16)27(22,23)24/h1-13H,(H,19,20,21)(H,22,23,24).
What are the key properties of 4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid?
4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid has a molecular weight of 422.42 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid is sourced from PubChem (CID 4303689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).