trisodium;5-bis(2,4-dimethyl-5-sulfonatophenyl)phosphanyl-2,4-dimethylbenzenesulfonate

C24H24Na3O9PS3 — CID 11239198

IUPACtrisodium;5-bis(2,4-dimethyl-5-sulfonatophenyl)phosphanyl-2,4-dimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])cc1P(c1cc(S(=O)(=O)[O-])c(C)cc1C)c1cc(S(=O)(=O)[O-])c(C)cc1C.[Na+].[Na+].[Na+]
InChIInChI=1S/C24H27O9PS3.3Na/c1-13-7-16(4)22(35(25,26)27)10-19(13)34(20-11-23(36(28,29)30)17(5)8-14(20)2)21-12-24(37(31,32)33)18(6)9-15(21)3;;;/h7-12H,1-6H3,(H,25,26,27)(H,28,29,30)(H,31,32,33);;;/q;3*+1/p-3
InChIKeyYVYHEZNITVEWDK-UHFFFAOYSA-K
MW652.59 g/mol
LogP-6.98
Rot. Bonds6

About trisodium;5-bis(2,4-dimethyl-5-sulfonatophenyl)phosphanyl-2,4-dimethylbenzenesulfonate

trisodium;5-bis(2,4-dimethyl-5-sulfonatophenyl)phosphanyl-2,4-dimethylbenzenesulfonate (PubChem CID 11239198) has the molecular formula C24H24Na3O9PS3 and a molecular weight of 652.59 g/mol. Its IUPAC name is trisodium;5-bis(2,4-dimethyl-5-sulfonatophenyl)phosphanyl-2,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Nametrisodium;5-bis(2,4-dimethyl-5-sulfonatophenyl)phosphanyl-2,4-dimethylbenzenesulfonate
PubChem CID11239198
Molecular FormulaC24H24Na3O9PS3
Molecular Weight652.59 g/mol
Exact Mass652.00
IUPAC Nametrisodium;5-bis(2,4-dimethyl-5-sulfonatophenyl)phosphanyl-2,4-dimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])cc1P(c1cc(S(=O)(=O)[O-])c(C)cc1C)c1cc(S(=O)(=O)[O-])c(C)cc1C.[Na+].[Na+].[Na+]
InChIInChI=1S/C24H27O9PS3.3Na/c1-13-7-16(4)22(35(25,26)27)10-19(13)34(20-11-23(36(28,29)30)17(5)8-14(20)2)21-12-24(37(31,32)33)18(6)9-15(21)3;;;/h7-12H,1-6H3,(H,25,26,27)(H,28,29,30)(H,31,32,33);;;/q;3*+1/p-3
InChIKeyYVYHEZNITVEWDK-UHFFFAOYSA-K
XLogP-6.98
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.59
LogP ≤ 5-6.98
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'}

Analyze trisodium;5-bis(2,4-dimethyl-5-sulfonatophenyl)phosphanyl-2,4-dimethylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trisodium;5-bis(2,4-dimethyl-5-sulfonatophenyl)phosphanyl-2,4-dimethylbenzenesulfonate?
The IUPAC name of trisodium;5-bis(2,4-dimethyl-5-sulfonatophenyl)phosphanyl-2,4-dimethylbenzenesulfonate (CID 11239198) is trisodium;5-bis(2,4-dimethyl-5-sulfonatophenyl)phosphanyl-2,4-dimethylbenzenesulfonate.
What is the SMILES notation for trisodium;5-bis(2,4-dimethyl-5-sulfonatophenyl)phosphanyl-2,4-dimethylbenzenesulfonate?
The canonical SMILES for trisodium;5-bis(2,4-dimethyl-5-sulfonatophenyl)phosphanyl-2,4-dimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)[O-])cc1P(c1cc(S(=O)(=O)[O-])c(C)cc1C)c1cc(S(=O)(=O)[O-])c(C)cc1C.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;5-bis(2,4-dimethyl-5-sulfonatophenyl)phosphanyl-2,4-dimethylbenzenesulfonate?
The InChIKey is YVYHEZNITVEWDK-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H27O9PS3.3Na/c1-13-7-16(4)22(35(25,26)27)10-19(13)34(20-11-23(36(28,29)30)17(5)8-14(20)2)21-12-24(37(31,32)33)18(6)9-15(21)3;;;/h7-12H,1-6H3,(H,25,26,27)(H,28,29,30)(H,31,32,33);;;/q;3*+1/p-3.
What are the key properties of trisodium;5-bis(2,4-dimethyl-5-sulfonatophenyl)phosphanyl-2,4-dimethylbenzenesulfonate?
trisodium;5-bis(2,4-dimethyl-5-sulfonatophenyl)phosphanyl-2,4-dimethylbenzenesulfonate has a molecular weight of 652.59 g/mol, XLogP of -6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;5-bis(2,4-dimethyl-5-sulfonatophenyl)phosphanyl-2,4-dimethylbenzenesulfonate is sourced from PubChem (CID 11239198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).