2,4,6-trimethylbenzene-1,3-disulfonic acid

C9H12O6S2 — CID 14040846

IUPAC2,4,6-trimethylbenzene-1,3-disulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1S(=O)(=O)O
InChIInChI=1S/C9H12O6S2/c1-5-4-6(2)9(17(13,14)15)7(3)8(5)16(10,11)12/h4H,1-3H3,(H,10,11,12)(H,13,14,15)
InChIKeyZNLSYQWAJLYIOZ-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.11
Rot. Bonds2

About 2,4,6-trimethylbenzene-1,3-disulfonic acid

2,4,6-trimethylbenzene-1,3-disulfonic acid (PubChem CID 14040846) has the molecular formula C9H12O6S2 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2,4,6-trimethylbenzene-1,3-disulfonic acid.

Molecular Properties

Compound Name2,4,6-trimethylbenzene-1,3-disulfonic acid
PubChem CID14040846
Molecular FormulaC9H12O6S2
Molecular Weight280.32 g/mol
Exact Mass280.01
IUPAC Name2,4,6-trimethylbenzene-1,3-disulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1S(=O)(=O)O
InChIInChI=1S/C9H12O6S2/c1-5-4-6(2)9(17(13,14)15)7(3)8(5)16(10,11)12/h4H,1-3H3,(H,10,11,12)(H,13,14,15)
InChIKeyZNLSYQWAJLYIOZ-UHFFFAOYSA-N
XLogP1.11
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,4,6-trimethylbenzene-1,3-disulfonic acid?
The IUPAC name of 2,4,6-trimethylbenzene-1,3-disulfonic acid (CID 14040846) is 2,4,6-trimethylbenzene-1,3-disulfonic acid.
What is the SMILES notation for 2,4,6-trimethylbenzene-1,3-disulfonic acid?
The canonical SMILES for 2,4,6-trimethylbenzene-1,3-disulfonic acid is Cc1cc(C)c(S(=O)(=O)O)c(C)c1S(=O)(=O)O.
What is the InChIKey of 2,4,6-trimethylbenzene-1,3-disulfonic acid?
The InChIKey is ZNLSYQWAJLYIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6S2/c1-5-4-6(2)9(17(13,14)15)7(3)8(5)16(10,11)12/h4H,1-3H3,(H,10,11,12)(H,13,14,15).
What are the key properties of 2,4,6-trimethylbenzene-1,3-disulfonic acid?
2,4,6-trimethylbenzene-1,3-disulfonic acid has a molecular weight of 280.32 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethylbenzene-1,3-disulfonic acid is sourced from PubChem (CID 14040846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).