trisodium;4-[bis[(4-sulfonatophenyl)methyl]phosphanylmethyl]benzenesulfonate

C21H18Na3O9PS3 — CID 101013215

IUPACtrisodium;4-[bis[(4-sulfonatophenyl)methyl]phosphanylmethyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(CP(Cc2ccc(S(=O)(=O)[O-])cc2)Cc2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C21H21O9PS3.3Na/c22-32(23,24)19-7-1-16(2-8-19)13-31(14-17-3-9-20(10-4-17)33(25,26)27)15-18-5-11-21(12-6-18)34(28,29)30;;;/h1-12H,13-15H2,(H,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-3
InChIKeyGOMSPMZSUQMLSM-UHFFFAOYSA-K
MW610.51 g/mol
LogP-6.21
Rot. Bonds9

About trisodium;4-[bis[(4-sulfonatophenyl)methyl]phosphanylmethyl]benzenesulfonate

trisodium;4-[bis[(4-sulfonatophenyl)methyl]phosphanylmethyl]benzenesulfonate (PubChem CID 101013215) has the molecular formula C21H18Na3O9PS3 and a molecular weight of 610.51 g/mol. Its IUPAC name is trisodium;4-[bis[(4-sulfonatophenyl)methyl]phosphanylmethyl]benzenesulfonate.

Molecular Properties

Compound Nametrisodium;4-[bis[(4-sulfonatophenyl)methyl]phosphanylmethyl]benzenesulfonate
PubChem CID101013215
Molecular FormulaC21H18Na3O9PS3
Molecular Weight610.51 g/mol
Exact Mass609.95
IUPAC Nametrisodium;4-[bis[(4-sulfonatophenyl)methyl]phosphanylmethyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(CP(Cc2ccc(S(=O)(=O)[O-])cc2)Cc2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C21H21O9PS3.3Na/c22-32(23,24)19-7-1-16(2-8-19)13-31(14-17-3-9-20(10-4-17)33(25,26)27)15-18-5-11-21(12-6-18)34(28,29)30;;;/h1-12H,13-15H2,(H,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-3
InChIKeyGOMSPMZSUQMLSM-UHFFFAOYSA-K
XLogP-6.21
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.51
LogP ≤ 5-6.21
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

sodium 4-(chloromethyl)benzenesulfonate
CID 23576659
calcium bis(4-ethylbenzenesulfonate)
CID 87263292
disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate
CID 167311689
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
sodium 4-(3-methylbutyl)benzenesulfonate
CID 23686331
sodium 4-(3-bromopropyl)benzenesulfonate
CID 87826363
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
sodium;benzenesulfonate;hydrate
CID 23670746
lithium;sodium;bis(4-hydroxybenzenesulfonate)
CID 173430636
4-[2-(4-sulfonatophenyl)ethynyl]benzenesulfonate
CID 101250013
calcium bis(4-(nitromethyl)benzenesulfonate)
CID 141299696
bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate)
CID 11700866

Frequently Asked Questions

What is the IUPAC name of trisodium;4-[bis[(4-sulfonatophenyl)methyl]phosphanylmethyl]benzenesulfonate?
The IUPAC name of trisodium;4-[bis[(4-sulfonatophenyl)methyl]phosphanylmethyl]benzenesulfonate (CID 101013215) is trisodium;4-[bis[(4-sulfonatophenyl)methyl]phosphanylmethyl]benzenesulfonate.
What is the SMILES notation for trisodium;4-[bis[(4-sulfonatophenyl)methyl]phosphanylmethyl]benzenesulfonate?
The canonical SMILES for trisodium;4-[bis[(4-sulfonatophenyl)methyl]phosphanylmethyl]benzenesulfonate is O=S(=O)([O-])c1ccc(CP(Cc2ccc(S(=O)(=O)[O-])cc2)Cc2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-[bis[(4-sulfonatophenyl)methyl]phosphanylmethyl]benzenesulfonate?
The InChIKey is GOMSPMZSUQMLSM-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H21O9PS3.3Na/c22-32(23,24)19-7-1-16(2-8-19)13-31(14-17-3-9-20(10-4-17)33(25,26)27)15-18-5-11-21(12-6-18)34(28,29)30;;;/h1-12H,13-15H2,(H,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-3.
What are the key properties of trisodium;4-[bis[(4-sulfonatophenyl)methyl]phosphanylmethyl]benzenesulfonate?
trisodium;4-[bis[(4-sulfonatophenyl)methyl]phosphanylmethyl]benzenesulfonate has a molecular weight of 610.51 g/mol, XLogP of -6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-[bis[(4-sulfonatophenyl)methyl]phosphanylmethyl]benzenesulfonate is sourced from PubChem (CID 101013215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).