trisodium;3-[2-sulfonatoethyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate

C14H12Na3O9PS3 — CID 172714291

IUPACtrisodium;3-[2-sulfonatoethyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
SMILESO=S(=O)([O-])CCP(c1cccc(S(=O)(=O)[O-])c1)c1cccc(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C14H15O9PS3.3Na/c15-25(16,17)8-7-24(11-3-1-5-13(9-11)26(18,19)20)12-4-2-6-14(10-12)27(21,22)23;;;/h1-6,9-10H,7-8H2,(H,15,16,17)(H,18,19,20)(H,21,22,23);;;/q;3*+1/p-3
InChIKeyFQRXTRLUQGBQJJ-UHFFFAOYSA-K
MW520.39 g/mol
LogP-9.52
Rot. Bonds7

About trisodium;3-[2-sulfonatoethyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate

trisodium;3-[2-sulfonatoethyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate (PubChem CID 172714291) has the molecular formula C14H12Na3O9PS3 and a molecular weight of 520.39 g/mol. Its IUPAC name is trisodium;3-[2-sulfonatoethyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate.

Molecular Properties

Compound Nametrisodium;3-[2-sulfonatoethyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
PubChem CID172714291
Molecular FormulaC14H12Na3O9PS3
Molecular Weight520.39 g/mol
Exact Mass519.91
IUPAC Nametrisodium;3-[2-sulfonatoethyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
SMILESO=S(=O)([O-])CCP(c1cccc(S(=O)(=O)[O-])c1)c1cccc(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C14H15O9PS3.3Na/c15-25(16,17)8-7-24(11-3-1-5-13(9-11)26(18,19)20)12-4-2-6-14(10-12)27(21,22)23;;;/h1-6,9-10H,7-8H2,(H,15,16,17)(H,18,19,20)(H,21,22,23);;;/q;3*+1/p-3
InChIKeyFQRXTRLUQGBQJJ-UHFFFAOYSA-K
XLogP-9.52
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.39
LogP ≤ 5-9.52
H-Bond Donors ≤ 50
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

3-[4-bis(3-sulfonatophenyl)phosphanylbutyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
CID 102224070
triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate
CID 159895598
tetrasodium;3-[4-[phenyl-(3-sulfonatophenyl)phosphanyl]butyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate;sulfur trioxide
CID 162261283
dodecasodium;dodecakis(3-diphenylphosphanylbenzenesulfonate);gold;hexakis(gold(1+));hexachloride
CID 134159217
tetrasodium;3-[[1-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
CID 11105117
trilithium;tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonate)
CID 139803926
tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate
CID 153465315
disodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate
CID 14647533
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
sodium 3-tert-butylbenzenesulfonate
CID 176759035
sodium 3-methylbenzenesulfonate
CID 23684709

Frequently Asked Questions

What is the IUPAC name of trisodium;3-[2-sulfonatoethyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate?
The IUPAC name of trisodium;3-[2-sulfonatoethyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate (CID 172714291) is trisodium;3-[2-sulfonatoethyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate.
What is the SMILES notation for trisodium;3-[2-sulfonatoethyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate?
The canonical SMILES for trisodium;3-[2-sulfonatoethyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate is O=S(=O)([O-])CCP(c1cccc(S(=O)(=O)[O-])c1)c1cccc(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;3-[2-sulfonatoethyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate?
The InChIKey is FQRXTRLUQGBQJJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C14H15O9PS3.3Na/c15-25(16,17)8-7-24(11-3-1-5-13(9-11)26(18,19)20)12-4-2-6-14(10-12)27(21,22)23;;;/h1-6,9-10H,7-8H2,(H,15,16,17)(H,18,19,20)(H,21,22,23);;;/q;3*+1/p-3.
What are the key properties of trisodium;3-[2-sulfonatoethyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate?
trisodium;3-[2-sulfonatoethyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate has a molecular weight of 520.39 g/mol, XLogP of -9.52, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;3-[2-sulfonatoethyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate is sourced from PubChem (CID 172714291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).