disulfo 2,4-dimethylbenzene-1,3-dicarboxylate

C10H10O10S2 — CID 87150669

IUPACdisulfo 2,4-dimethylbenzene-1,3-dicarboxylate
SMILESCc1ccc(C(=O)OS(=O)(=O)O)c(C)c1C(=O)OS(=O)(=O)O
InChIInChI=1S/C10H10O10S2/c1-5-3-4-7(9(11)19-21(13,14)15)6(2)8(5)10(12)20-22(16,17)18/h3-4H,1-2H3,(H,13,14,15)(H,16,17,18)
InChIKeyUCWQUAWQNSHGHR-UHFFFAOYSA-N
MW354.31 g/mol
LogP0.22
Rot. Bonds4

About disulfo 2,4-dimethylbenzene-1,3-dicarboxylate

disulfo 2,4-dimethylbenzene-1,3-dicarboxylate (PubChem CID 87150669) has the molecular formula C10H10O10S2 and a molecular weight of 354.31 g/mol. Its IUPAC name is disulfo 2,4-dimethylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedisulfo 2,4-dimethylbenzene-1,3-dicarboxylate
PubChem CID87150669
Molecular FormulaC10H10O10S2
Molecular Weight354.31 g/mol
Exact Mass353.97
IUPAC Namedisulfo 2,4-dimethylbenzene-1,3-dicarboxylate
SMILESCc1ccc(C(=O)OS(=O)(=O)O)c(C)c1C(=O)OS(=O)(=O)O
InChIInChI=1S/C10H10O10S2/c1-5-3-4-7(9(11)19-21(13,14)15)6(2)8(5)10(12)20-22(16,17)18/h3-4H,1-2H3,(H,13,14,15)(H,16,17,18)
InChIKeyUCWQUAWQNSHGHR-UHFFFAOYSA-N
XLogP0.22
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disulfo 2,4-dimethylbenzene-1,3-dicarboxylate?
The IUPAC name of disulfo 2,4-dimethylbenzene-1,3-dicarboxylate (CID 87150669) is disulfo 2,4-dimethylbenzene-1,3-dicarboxylate.
What is the SMILES notation for disulfo 2,4-dimethylbenzene-1,3-dicarboxylate?
The canonical SMILES for disulfo 2,4-dimethylbenzene-1,3-dicarboxylate is Cc1ccc(C(=O)OS(=O)(=O)O)c(C)c1C(=O)OS(=O)(=O)O.
What is the InChIKey of disulfo 2,4-dimethylbenzene-1,3-dicarboxylate?
The InChIKey is UCWQUAWQNSHGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O10S2/c1-5-3-4-7(9(11)19-21(13,14)15)6(2)8(5)10(12)20-22(16,17)18/h3-4H,1-2H3,(H,13,14,15)(H,16,17,18).
What are the key properties of disulfo 2,4-dimethylbenzene-1,3-dicarboxylate?
disulfo 2,4-dimethylbenzene-1,3-dicarboxylate has a molecular weight of 354.31 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disulfo 2,4-dimethylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 87150669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).