triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate

C18H24N3O9PS3 — CID 159895598

IUPACtriazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate
SMILESO=S(=O)([O-])c1cccc(P(c2cccc(S(=O)(=O)[O-])c2)c2cccc(S(=O)(=O)[O-])c2)c1.[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C18H15O9PS3.3H3N/c19-29(20,21)16-7-1-4-13(10-16)28(14-5-2-8-17(11-14)30(22,23)24)15-6-3-9-18(12-15)31(25,26)27;;;/h1-12H,(H,19,20,21)(H,22,23,24)(H,25,26,27);3*1H3
InChIKeyNVHMNPCUXWBLKH-UHFFFAOYSA-N
MW553.58 g/mol
LogP1.29
Rot. Bonds6

About triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate

triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate (PubChem CID 159895598) has the molecular formula C18H24N3O9PS3 and a molecular weight of 553.58 g/mol. Its IUPAC name is triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate.

Molecular Properties

Compound Nametriazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate
PubChem CID159895598
Molecular FormulaC18H24N3O9PS3
Molecular Weight553.58 g/mol
Exact Mass553.04
IUPAC Nametriazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate
SMILESO=S(=O)([O-])c1cccc(P(c2cccc(S(=O)(=O)[O-])c2)c2cccc(S(=O)(=O)[O-])c2)c1.[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C18H15O9PS3.3H3N/c19-29(20,21)16-7-1-4-13(10-16)28(14-5-2-8-17(11-14)30(22,23)24)15-6-3-9-18(12-15)31(25,26)27;;;/h1-12H,(H,19,20,21)(H,22,23,24)(H,25,26,27);3*1H3
InChIKeyNVHMNPCUXWBLKH-UHFFFAOYSA-N
XLogP1.29
TPSA281.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.58
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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
dodecasodium;dodecakis(3-diphenylphosphanylbenzenesulfonate);gold;hexakis(gold(1+));hexachloride
CID 134159217
disodium;3-[[3,5-bis(trifluoromethyl)phenyl]-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
CID 87293226
hexasodium;bis(3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate);carbon monoxide;bis(2-methylpropane-2-thiolate);bis(rhodium)
CID 11355398
3-[phenyl-(3-sulfinatooxyphenyl)phosphanyl]benzenesulfonate
CID 22897883
3-[4-bis(3-sulfonatophenyl)phosphanylbutyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
CID 102224070
azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 173085808
trisodium;3-[2-sulfonatoethyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
CID 172714291
dipotassium;bis(3-diphenylphosphanylbenzenesulfonate);2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;ruthenium(2+)
CID 11982934
disodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate
CID 14647533
diazanium;4-methyl-3-[(2-methyl-5-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate
CID 118690082
tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonic acid);carbon monoxide;rhodium
CID 10171178

Frequently Asked Questions

What is the IUPAC name of triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate?
The IUPAC name of triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate (CID 159895598) is triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate.
What is the SMILES notation for triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate?
The canonical SMILES for triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate is O=S(=O)([O-])c1cccc(P(c2cccc(S(=O)(=O)[O-])c2)c2cccc(S(=O)(=O)[O-])c2)c1.[NH4+].[NH4+].[NH4+].
What is the InChIKey of triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate?
The InChIKey is NVHMNPCUXWBLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15O9PS3.3H3N/c19-29(20,21)16-7-1-4-13(10-16)28(14-5-2-8-17(11-14)30(22,23)24)15-6-3-9-18(12-15)31(25,26)27;;;/h1-12H,(H,19,20,21)(H,22,23,24)(H,25,26,27);3*1H3.
What are the key properties of triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate?
triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate has a molecular weight of 553.58 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate is sourced from PubChem (CID 159895598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).