4,5-dimethyl-2-(2,4,5-trimethylphenyl)benzenesulfonic acid

C17H20O3S — CID 163837989

IUPAC4,5-dimethyl-2-(2,4,5-trimethylphenyl)benzenesulfonic acid
SMILESCc1cc(C)c(-c2cc(C)c(C)cc2S(=O)(=O)O)cc1C
InChIInChI=1S/C17H20O3S/c1-10-6-14(5)15(7-11(10)2)16-8-12(3)13(4)9-17(16)21(18,19)20/h6-9H,1-5H3,(H,18,19,20)
InChIKeyOJLYQAANICYQAK-UHFFFAOYSA-N
MW304.41 g/mol
LogP4.14
Rot. Bonds2

About 4,5-dimethyl-2-(2,4,5-trimethylphenyl)benzenesulfonic acid

4,5-dimethyl-2-(2,4,5-trimethylphenyl)benzenesulfonic acid (PubChem CID 163837989) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is 4,5-dimethyl-2-(2,4,5-trimethylphenyl)benzenesulfonic acid.

Molecular Properties

Compound Name4,5-dimethyl-2-(2,4,5-trimethylphenyl)benzenesulfonic acid
PubChem CID163837989
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name4,5-dimethyl-2-(2,4,5-trimethylphenyl)benzenesulfonic acid
SMILESCc1cc(C)c(-c2cc(C)c(C)cc2S(=O)(=O)O)cc1C
InChIInChI=1S/C17H20O3S/c1-10-6-14(5)15(7-11(10)2)16-8-12(3)13(4)9-17(16)21(18,19)20/h6-9H,1-5H3,(H,18,19,20)
InChIKeyOJLYQAANICYQAK-UHFFFAOYSA-N
XLogP4.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4,5-dimethyl-2-(2,4,5-trimethylphenyl)benzenesulfonic acid?
The IUPAC name of 4,5-dimethyl-2-(2,4,5-trimethylphenyl)benzenesulfonic acid (CID 163837989) is 4,5-dimethyl-2-(2,4,5-trimethylphenyl)benzenesulfonic acid.
What is the SMILES notation for 4,5-dimethyl-2-(2,4,5-trimethylphenyl)benzenesulfonic acid?
The canonical SMILES for 4,5-dimethyl-2-(2,4,5-trimethylphenyl)benzenesulfonic acid is Cc1cc(C)c(-c2cc(C)c(C)cc2S(=O)(=O)O)cc1C.
What is the InChIKey of 4,5-dimethyl-2-(2,4,5-trimethylphenyl)benzenesulfonic acid?
The InChIKey is OJLYQAANICYQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c1-10-6-14(5)15(7-11(10)2)16-8-12(3)13(4)9-17(16)21(18,19)20/h6-9H,1-5H3,(H,18,19,20).
What are the key properties of 4,5-dimethyl-2-(2,4,5-trimethylphenyl)benzenesulfonic acid?
4,5-dimethyl-2-(2,4,5-trimethylphenyl)benzenesulfonic acid has a molecular weight of 304.41 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(2,4,5-trimethylphenyl)benzenesulfonic acid is sourced from PubChem (CID 163837989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).