tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;4-methylbenzenesulfonate

C13H12Na4O10S — CID 173257038

IUPACtetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H8O3S.C6H8O7.4Na/c1-6-2-4-7(5-3-6)11(8,9)10;7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h2-5H,1H3,(H,8,9,10);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;/q;;4*+1/p-4
InChIKeyCWIVTGTWDJMSTP-UHFFFAOYSA-J
MW452.26 g/mol
LogP-16.34
Rot. Bonds6

About tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;4-methylbenzenesulfonate

tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;4-methylbenzenesulfonate (PubChem CID 173257038) has the molecular formula C13H12Na4O10S and a molecular weight of 452.26 g/mol. Its IUPAC name is tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;4-methylbenzenesulfonate.

Molecular Properties

Compound Nametetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;4-methylbenzenesulfonate
PubChem CID173257038
Molecular FormulaC13H12Na4O10S
Molecular Weight452.26 g/mol
Exact Mass451.97
IUPAC Nametetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H8O3S.C6H8O7.4Na/c1-6-2-4-7(5-3-6)11(8,9)10;7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h2-5H,1H3,(H,8,9,10);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;/q;;4*+1/p-4
InChIKeyCWIVTGTWDJMSTP-UHFFFAOYSA-J
XLogP-16.34
TPSA197.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.26
LogP ≤ 5-16.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;4-methylbenzenesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

disodium;4-methylbenzenesulfonate;chloride
CID 140666429
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
sodium;deuterated water;4-methylbenzenesulfonate
CID 121303478
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;propan-2-ol;hydrate
CID 174833879
bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate
CID 22630629
sodium;2-aminoethanethiol;4-methylbenzenesulfonate
CID 175141667
disodium;4-methylbenzenesulfonate;sulfanide;2,2,2-trifluoroethanethiol;2,2,2-trifluoroethyl 4-methylbenzenesulfonate
CID 157496863

Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;4-methylbenzenesulfonate?
The IUPAC name of tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;4-methylbenzenesulfonate (CID 173257038) is tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;4-methylbenzenesulfonate.
What is the SMILES notation for tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;4-methylbenzenesulfonate?
The canonical SMILES for tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;4-methylbenzenesulfonate?
The InChIKey is CWIVTGTWDJMSTP-UHFFFAOYSA-J. The full InChI is InChI=1S/C7H8O3S.C6H8O7.4Na/c1-6-2-4-7(5-3-6)11(8,9)10;7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h2-5H,1H3,(H,8,9,10);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;/q;;4*+1/p-4.
What are the key properties of tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;4-methylbenzenesulfonate?
tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;4-methylbenzenesulfonate has a molecular weight of 452.26 g/mol, XLogP of -16.34, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;4-methylbenzenesulfonate is sourced from PubChem (CID 173257038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).