trisodium;3-[[(E)-but-2-enyl]-bis(3-sulfonatophenyl)phosphaniumyl]benzenesulfonate

C22H19Na3O9PS3+ — CID 102596450

IUPACtrisodium;3-[[(E)-but-2-enyl]-bis(3-sulfonatophenyl)phosphaniumyl]benzenesulfonate
SMILESC/C=C/C[P+](c1cccc(S(=O)(=O)[O-])c1)(c1cccc(S(=O)(=O)[O-])c1)c1cccc(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C22H21O9PS3.3Na/c1-2-3-13-32(17-7-4-10-20(14-17)33(23,24)25,18-8-5-11-21(15-18)34(26,27)28)19-9-6-12-22(16-19)35(29,30)31;;;/h2-12,14-16H,13H2,1H3,(H2-,23,24,25,26,27,28,29,30,31);;;/q;3*+1/p-2/b3-2+;;;
InChIKeyUFDQORIGFKDCOG-HZBIHQSRSA-L
MW623.53 g/mol
LogP-7.72
Rot. Bonds8

About trisodium;3-[[(E)-but-2-enyl]-bis(3-sulfonatophenyl)phosphaniumyl]benzenesulfonate

trisodium;3-[[(E)-but-2-enyl]-bis(3-sulfonatophenyl)phosphaniumyl]benzenesulfonate (PubChem CID 102596450) has the molecular formula C22H19Na3O9PS3+ and a molecular weight of 623.53 g/mol. Its IUPAC name is trisodium;3-[[(E)-but-2-enyl]-bis(3-sulfonatophenyl)phosphaniumyl]benzenesulfonate.

Molecular Properties

Compound Nametrisodium;3-[[(E)-but-2-enyl]-bis(3-sulfonatophenyl)phosphaniumyl]benzenesulfonate
PubChem CID102596450
Molecular FormulaC22H19Na3O9PS3+
Molecular Weight623.53 g/mol
Exact Mass622.96
IUPAC Nametrisodium;3-[[(E)-but-2-enyl]-bis(3-sulfonatophenyl)phosphaniumyl]benzenesulfonate
SMILESC/C=C/C[P+](c1cccc(S(=O)(=O)[O-])c1)(c1cccc(S(=O)(=O)[O-])c1)c1cccc(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C22H21O9PS3.3Na/c1-2-3-13-32(17-7-4-10-20(14-17)33(23,24)25,18-8-5-11-21(15-18)34(26,27)28)19-9-6-12-22(16-19)35(29,30)31;;;/h2-12,14-16H,13H2,1H3,(H2-,23,24,25,26,27,28,29,30,31);;;/q;3*+1/p-2/b3-2+;;;
InChIKeyUFDQORIGFKDCOG-HZBIHQSRSA-L
XLogP-7.72
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.53
LogP ≤ 5-7.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 3-triphenylphosphaniumylbenzenesulfonate
CID 102467828
sodium;3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate;hydrobromide
CID 158929034
sodium 3-methylbenzenesulfonate
CID 23684709
[(E)-but-2-enyl]-triphenylphosphanium iodide
CID 19366382
3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate
CID 25137222
sodium 3-tert-butylbenzenesulfonate
CID 176759035
methanesulfonate;triphenyl-[(Z)-4-phenylbut-2-enyl]phosphanium
CID 11283205
disodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate
CID 14647533
lithium 3-(methanesulfonamido)benzenesulfonate
CID 58858821
sodium 3-(dihydroxymethyl)benzenesulfonate
CID 23703446
sodium 4-but-2-enoxybenzenesulfonate
CID 141464024
triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate
CID 159895598

Frequently Asked Questions

What is the IUPAC name of trisodium;3-[[(E)-but-2-enyl]-bis(3-sulfonatophenyl)phosphaniumyl]benzenesulfonate?
The IUPAC name of trisodium;3-[[(E)-but-2-enyl]-bis(3-sulfonatophenyl)phosphaniumyl]benzenesulfonate (CID 102596450) is trisodium;3-[[(E)-but-2-enyl]-bis(3-sulfonatophenyl)phosphaniumyl]benzenesulfonate.
What is the SMILES notation for trisodium;3-[[(E)-but-2-enyl]-bis(3-sulfonatophenyl)phosphaniumyl]benzenesulfonate?
The canonical SMILES for trisodium;3-[[(E)-but-2-enyl]-bis(3-sulfonatophenyl)phosphaniumyl]benzenesulfonate is C/C=C/C[P+](c1cccc(S(=O)(=O)[O-])c1)(c1cccc(S(=O)(=O)[O-])c1)c1cccc(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;3-[[(E)-but-2-enyl]-bis(3-sulfonatophenyl)phosphaniumyl]benzenesulfonate?
The InChIKey is UFDQORIGFKDCOG-HZBIHQSRSA-L. The full InChI is InChI=1S/C22H21O9PS3.3Na/c1-2-3-13-32(17-7-4-10-20(14-17)33(23,24)25,18-8-5-11-21(15-18)34(26,27)28)19-9-6-12-22(16-19)35(29,30)31;;;/h2-12,14-16H,13H2,1H3,(H2-,23,24,25,26,27,28,29,30,31);;;/q;3*+1/p-2/b3-2+;;;.
What are the key properties of trisodium;3-[[(E)-but-2-enyl]-bis(3-sulfonatophenyl)phosphaniumyl]benzenesulfonate?
trisodium;3-[[(E)-but-2-enyl]-bis(3-sulfonatophenyl)phosphaniumyl]benzenesulfonate has a molecular weight of 623.53 g/mol, XLogP of -7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;3-[[(E)-but-2-enyl]-bis(3-sulfonatophenyl)phosphaniumyl]benzenesulfonate is sourced from PubChem (CID 102596450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).