azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid

C18H21N2O6PS2 — CID 173085808

IUPACazane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
SMILESN.N.O=S(=O)(O)c1cccc(P(c2ccccc2)c2cccc(S(=O)(=O)O)c2)c1
InChIInChI=1S/C18H15O6PS2.2H3N/c19-26(20,21)17-10-4-8-15(12-17)25(14-6-2-1-3-7-14)16-9-5-11-18(13-16)27(22,23)24;;/h1-13H,(H,19,20,21)(H,22,23,24);2*1H3
InChIKeyIYWPNDVWSWDZIG-UHFFFAOYSA-N
MW456.48 g/mol
LogP2.26
Rot. Bonds5

About azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid

azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid (PubChem CID 173085808) has the molecular formula C18H21N2O6PS2 and a molecular weight of 456.48 g/mol. Its IUPAC name is azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid.

Molecular Properties

Compound Nameazane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
PubChem CID173085808
Molecular FormulaC18H21N2O6PS2
Molecular Weight456.48 g/mol
Exact Mass456.06
IUPAC Nameazane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
SMILESN.N.O=S(=O)(O)c1cccc(P(c2ccccc2)c2cccc(S(=O)(=O)O)c2)c1
InChIInChI=1S/C18H15O6PS2.2H3N/c19-26(20,21)17-10-4-8-15(12-17)25(14-6-2-1-3-7-14)16-9-5-11-18(13-16)27(22,23)24;;/h1-13H,(H,19,20,21)(H,22,23,24);2*1H3
InChIKeyIYWPNDVWSWDZIG-UHFFFAOYSA-N
XLogP2.26
TPSA178.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

trilithium;tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonate)
CID 139803926
tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonic acid);carbon monoxide;rhodium
CID 10171178
4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 4303689
DAN2PHOS
CID 87292960
dodecasodium;dodecakis(3-diphenylphosphanylbenzenesulfonate);gold;hexakis(gold(1+));hexachloride
CID 134159217
3-[(3-sulfophenyl)-[2-(trifluoromethyl)phenyl]phosphanyl]benzenesulfonic acid
CID 87293012
triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate
CID 159895598
3-diphenylphosphanyl-4-methylbenzenesulfonic acid
CID 57230393
3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid
CID 23531400
sodium;benzene;3-[[1-[2-bis(3-sulfophenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-(3-sulfophenyl)phosphanyl]benzenesulfonic acid;ruthenium;chloride
CID 23666117
4-diphenylphosphanylbenzenesulfonic acid;methylsulfinylmethane;hydrate
CID 118878602
3-[3-bis(3-sulfophenyl)phosphanylbutan-2-yl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 14387963

Frequently Asked Questions

What is the IUPAC name of azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid?
The IUPAC name of azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid (CID 173085808) is azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid.
What is the SMILES notation for azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid?
The canonical SMILES for azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid is N.N.O=S(=O)(O)c1cccc(P(c2ccccc2)c2cccc(S(=O)(=O)O)c2)c1.
What is the InChIKey of azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid?
The InChIKey is IYWPNDVWSWDZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15O6PS2.2H3N/c19-26(20,21)17-10-4-8-15(12-17)25(14-6-2-1-3-7-14)16-9-5-11-18(13-16)27(22,23)24;;/h1-13H,(H,19,20,21)(H,22,23,24);2*1H3.
What are the key properties of azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid?
azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid has a molecular weight of 456.48 g/mol, XLogP of 2.26, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid is sourced from PubChem (CID 173085808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).