disodium;2-(4-methylphenyl)benzene-1,3-disulfonate

C13H10Na2O6S2 — CID 172862154

IUPACdisodium;2-(4-methylphenyl)benzene-1,3-disulfonate
SMILESCc1ccc(-c2c(S(=O)(=O)[O-])cccc2S(=O)(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C13H12O6S2.2Na/c1-9-5-7-10(8-6-9)13-11(20(14,15)16)3-2-4-12(13)21(17,18)19;;/h2-8H,1H3,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-2
InChIKeyZMOULGOCSKYTGR-UHFFFAOYSA-L
MW372.33 g/mol
LogP-4.52
Rot. Bonds3

About disodium;2-(4-methylphenyl)benzene-1,3-disulfonate

disodium;2-(4-methylphenyl)benzene-1,3-disulfonate (PubChem CID 172862154) has the molecular formula C13H10Na2O6S2 and a molecular weight of 372.33 g/mol. Its IUPAC name is disodium;2-(4-methylphenyl)benzene-1,3-disulfonate.

Molecular Properties

Compound Namedisodium;2-(4-methylphenyl)benzene-1,3-disulfonate
PubChem CID172862154
Molecular FormulaC13H10Na2O6S2
Molecular Weight372.33 g/mol
Exact Mass371.97
IUPAC Namedisodium;2-(4-methylphenyl)benzene-1,3-disulfonate
SMILESCc1ccc(-c2c(S(=O)(=O)[O-])cccc2S(=O)(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C13H12O6S2.2Na/c1-9-5-7-10(8-6-9)13-11(20(14,15)16)3-2-4-12(13)21(17,18)19;;/h2-8H,1H3,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-2
InChIKeyZMOULGOCSKYTGR-UHFFFAOYSA-L
XLogP-4.52
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 5-4.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze disodium;2-(4-methylphenyl)benzene-1,3-disulfonate 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 disodium;2-(4-methylphenyl)benzene-1,3-disulfonate?
The IUPAC name of disodium;2-(4-methylphenyl)benzene-1,3-disulfonate (CID 172862154) is disodium;2-(4-methylphenyl)benzene-1,3-disulfonate.
What is the SMILES notation for disodium;2-(4-methylphenyl)benzene-1,3-disulfonate?
The canonical SMILES for disodium;2-(4-methylphenyl)benzene-1,3-disulfonate is Cc1ccc(-c2c(S(=O)(=O)[O-])cccc2S(=O)(=O)[O-])cc1.[Na+].[Na+].
What is the InChIKey of disodium;2-(4-methylphenyl)benzene-1,3-disulfonate?
The InChIKey is ZMOULGOCSKYTGR-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H12O6S2.2Na/c1-9-5-7-10(8-6-9)13-11(20(14,15)16)3-2-4-12(13)21(17,18)19;;/h2-8H,1H3,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-2.
What are the key properties of disodium;2-(4-methylphenyl)benzene-1,3-disulfonate?
disodium;2-(4-methylphenyl)benzene-1,3-disulfonate has a molecular weight of 372.33 g/mol, XLogP of -4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(4-methylphenyl)benzene-1,3-disulfonate is sourced from PubChem (CID 172862154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).