disodium;3-[[3,5-bis(trifluoromethyl)phenyl]-(3-sulfonatophenyl)phosphanyl]benzenesulfonate

C20H11F6Na2O6PS2 — CID 87293226

IUPACdisodium;3-[[3,5-bis(trifluoromethyl)phenyl]-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(S(=O)(=O)[O-])c2)c1.[Na+].[Na+]
InChIInChI=1S/C20H13F6O6PS2.2Na/c21-19(22,23)12-7-13(20(24,25)26)9-16(8-12)33(14-3-1-5-17(10-14)34(27,28)29)15-4-2-6-18(11-15)35(30,31)32;;/h1-11H,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2
InChIKeyZBOYTRFOLVKFHL-UHFFFAOYSA-L
MW602.38 g/mol
LogP-2.70
Rot. Bonds5

About disodium;3-[[3,5-bis(trifluoromethyl)phenyl]-(3-sulfonatophenyl)phosphanyl]benzenesulfonate

disodium;3-[[3,5-bis(trifluoromethyl)phenyl]-(3-sulfonatophenyl)phosphanyl]benzenesulfonate (PubChem CID 87293226) has the molecular formula C20H11F6Na2O6PS2 and a molecular weight of 602.38 g/mol. Its IUPAC name is disodium;3-[[3,5-bis(trifluoromethyl)phenyl]-(3-sulfonatophenyl)phosphanyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;3-[[3,5-bis(trifluoromethyl)phenyl]-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
PubChem CID87293226
Molecular FormulaC20H11F6Na2O6PS2
Molecular Weight602.38 g/mol
Exact Mass601.94
IUPAC Namedisodium;3-[[3,5-bis(trifluoromethyl)phenyl]-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(S(=O)(=O)[O-])c2)c1.[Na+].[Na+]
InChIInChI=1S/C20H13F6O6PS2.2Na/c21-19(22,23)12-7-13(20(24,25)26)9-16(8-12)33(14-3-1-5-17(10-14)34(27,28)29)15-4-2-6-18(11-15)35(30,31)32;;/h1-11H,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2
InChIKeyZBOYTRFOLVKFHL-UHFFFAOYSA-L
XLogP-2.70
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.38
LogP ≤ 5-2.70
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of disodium;3-[[3,5-bis(trifluoromethyl)phenyl]-(3-sulfonatophenyl)phosphanyl]benzenesulfonate?
The IUPAC name of disodium;3-[[3,5-bis(trifluoromethyl)phenyl]-(3-sulfonatophenyl)phosphanyl]benzenesulfonate (CID 87293226) is disodium;3-[[3,5-bis(trifluoromethyl)phenyl]-(3-sulfonatophenyl)phosphanyl]benzenesulfonate.
What is the SMILES notation for disodium;3-[[3,5-bis(trifluoromethyl)phenyl]-(3-sulfonatophenyl)phosphanyl]benzenesulfonate?
The canonical SMILES for disodium;3-[[3,5-bis(trifluoromethyl)phenyl]-(3-sulfonatophenyl)phosphanyl]benzenesulfonate is O=S(=O)([O-])c1cccc(P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(S(=O)(=O)[O-])c2)c1.[Na+].[Na+].
What is the InChIKey of disodium;3-[[3,5-bis(trifluoromethyl)phenyl]-(3-sulfonatophenyl)phosphanyl]benzenesulfonate?
The InChIKey is ZBOYTRFOLVKFHL-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H13F6O6PS2.2Na/c21-19(22,23)12-7-13(20(24,25)26)9-16(8-12)33(14-3-1-5-17(10-14)34(27,28)29)15-4-2-6-18(11-15)35(30,31)32;;/h1-11H,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2.
What are the key properties of disodium;3-[[3,5-bis(trifluoromethyl)phenyl]-(3-sulfonatophenyl)phosphanyl]benzenesulfonate?
disodium;3-[[3,5-bis(trifluoromethyl)phenyl]-(3-sulfonatophenyl)phosphanyl]benzenesulfonate has a molecular weight of 602.38 g/mol, XLogP of -2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[[3,5-bis(trifluoromethyl)phenyl]-(3-sulfonatophenyl)phosphanyl]benzenesulfonate is sourced from PubChem (CID 87293226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).