trilithium;tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonate)

C54H42Li3O27P3S9 — CID 139803926

IUPACtrilithium;tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonate)
SMILESO=S(=O)([O-])c1cccc(P(c2cccc(S(=O)(=O)O)c2)c2cccc(S(=O)(=O)O)c2)c1.O=S(=O)([O-])c1cccc(P(c2cccc(S(=O)(=O)O)c2)c2cccc(S(=O)(=O)O)c2)c1.O=S(=O)([O-])c1cccc(P(c2cccc(S(=O)(=O)O)c2)c2cccc(S(=O)(=O)O)c2)c1.[Li+].[Li+].[Li+]
InChIInChI=1S/3C18H15O9PS3.3Li/c3*19-29(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;;;/h3*1-12H,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;/q;;;3*+1/p-3
InChIKeyRYOWBABREMMAEL-UHFFFAOYSA-K
MW1525.25 g/mol
LogP-6.46
Rot. Bonds18

About trilithium;tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonate)

trilithium;tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonate) (PubChem CID 139803926) has the molecular formula C54H42Li3O27P3S9 and a molecular weight of 1525.25 g/mol. Its IUPAC name is trilithium;tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonate).

Molecular Properties

Compound Nametrilithium;tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonate)
PubChem CID139803926
Molecular FormulaC54H42Li3O27P3S9
Molecular Weight1525.25 g/mol
Exact Mass1523.91
IUPAC Nametrilithium;tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonate)
SMILESO=S(=O)([O-])c1cccc(P(c2cccc(S(=O)(=O)O)c2)c2cccc(S(=O)(=O)O)c2)c1.O=S(=O)([O-])c1cccc(P(c2cccc(S(=O)(=O)O)c2)c2cccc(S(=O)(=O)O)c2)c1.O=S(=O)([O-])c1cccc(P(c2cccc(S(=O)(=O)O)c2)c2cccc(S(=O)(=O)O)c2)c1.[Li+].[Li+].[Li+]
InChIInChI=1S/3C18H15O9PS3.3Li/c3*19-29(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;;;/h3*1-12H,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;/q;;;3*+1/p-3
InChIKeyRYOWBABREMMAEL-UHFFFAOYSA-K
XLogP-6.46
TPSA497.82 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001525.25
LogP ≤ 5-6.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

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

triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate
CID 159895598
azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 173085808
tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonic acid);carbon monoxide;rhodium
CID 10171178
dodecasodium;dodecakis(3-diphenylphosphanylbenzenesulfonate);gold;hexakis(gold(1+));hexachloride
CID 134159217
DAN2PHOS
CID 87292960
3-[4-bis(3-sulfonatophenyl)phosphanylbutyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
CID 102224070
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
4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 4303689
3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid
CID 23531400
3-[phenyl-(3-sulfinatooxyphenyl)phosphanyl]benzenesulfonate
CID 22897883
3-[3-bis(3-sulfophenyl)phosphanylbutan-2-yl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 14387963

Frequently Asked Questions

What is the IUPAC name of trilithium;tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonate)?
The IUPAC name of trilithium;tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonate) (CID 139803926) is trilithium;tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonate).
What is the SMILES notation for trilithium;tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonate)?
The canonical SMILES for trilithium;tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonate) is O=S(=O)([O-])c1cccc(P(c2cccc(S(=O)(=O)O)c2)c2cccc(S(=O)(=O)O)c2)c1.O=S(=O)([O-])c1cccc(P(c2cccc(S(=O)(=O)O)c2)c2cccc(S(=O)(=O)O)c2)c1.O=S(=O)([O-])c1cccc(P(c2cccc(S(=O)(=O)O)c2)c2cccc(S(=O)(=O)O)c2)c1.[Li+].[Li+].[Li+].
What is the InChIKey of trilithium;tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonate)?
The InChIKey is RYOWBABREMMAEL-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H15O9PS3.3Li/c3*19-29(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;;;/h3*1-12H,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;/q;;;3*+1/p-3.
What are the key properties of trilithium;tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonate)?
trilithium;tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonate) has a molecular weight of 1525.25 g/mol, XLogP of -6.46, 18 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for trilithium;tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonate) is sourced from PubChem (CID 139803926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).