4-chlorobenzenesulfonic acid;2-(2,4,6-trimethylphenyl)benzenesulfonic acid

C21H21ClO6S2 — CID 18007040

IUPAC4-chlorobenzenesulfonic acid;2-(2,4,6-trimethylphenyl)benzenesulfonic acid
SMILESCc1cc(C)c(-c2ccccc2S(=O)(=O)O)c(C)c1.O=S(=O)(O)c1ccc(Cl)cc1
InChIInChI=1S/C15H16O3S.C6H5ClO3S/c1-10-8-11(2)15(12(3)9-10)13-6-4-5-7-14(13)19(16,17)18;7-5-1-3-6(4-2-5)11(8,9)10/h4-9H,1-3H3,(H,16,17,18);1-4H,(H,8,9,10)
InChIKeyAPJKBEFIZDCYLD-UHFFFAOYSA-N
MW468.98 g/mol
LogP5.11
Rot. Bonds3

About 4-chlorobenzenesulfonic acid;2-(2,4,6-trimethylphenyl)benzenesulfonic acid

4-chlorobenzenesulfonic acid;2-(2,4,6-trimethylphenyl)benzenesulfonic acid (PubChem CID 18007040) has the molecular formula C21H21ClO6S2 and a molecular weight of 468.98 g/mol. Its IUPAC name is 4-chlorobenzenesulfonic acid;2-(2,4,6-trimethylphenyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-chlorobenzenesulfonic acid;2-(2,4,6-trimethylphenyl)benzenesulfonic acid
PubChem CID18007040
Molecular FormulaC21H21ClO6S2
Molecular Weight468.98 g/mol
Exact Mass468.05
IUPAC Name4-chlorobenzenesulfonic acid;2-(2,4,6-trimethylphenyl)benzenesulfonic acid
SMILESCc1cc(C)c(-c2ccccc2S(=O)(=O)O)c(C)c1.O=S(=O)(O)c1ccc(Cl)cc1
InChIInChI=1S/C15H16O3S.C6H5ClO3S/c1-10-8-11(2)15(12(3)9-10)13-6-4-5-7-14(13)19(16,17)18;7-5-1-3-6(4-2-5)11(8,9)10/h4-9H,1-3H3,(H,16,17,18);1-4H,(H,8,9,10)
InChIKeyAPJKBEFIZDCYLD-UHFFFAOYSA-N
XLogP5.11
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.98
LogP ≤ 55.11
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 4-chlorobenzenesulfonic acid;2-(2,4,6-trimethylphenyl)benzenesulfonic acid?
The IUPAC name of 4-chlorobenzenesulfonic acid;2-(2,4,6-trimethylphenyl)benzenesulfonic acid (CID 18007040) is 4-chlorobenzenesulfonic acid;2-(2,4,6-trimethylphenyl)benzenesulfonic acid.
What is the SMILES notation for 4-chlorobenzenesulfonic acid;2-(2,4,6-trimethylphenyl)benzenesulfonic acid?
The canonical SMILES for 4-chlorobenzenesulfonic acid;2-(2,4,6-trimethylphenyl)benzenesulfonic acid is Cc1cc(C)c(-c2ccccc2S(=O)(=O)O)c(C)c1.O=S(=O)(O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzenesulfonic acid;2-(2,4,6-trimethylphenyl)benzenesulfonic acid?
The InChIKey is APJKBEFIZDCYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S.C6H5ClO3S/c1-10-8-11(2)15(12(3)9-10)13-6-4-5-7-14(13)19(16,17)18;7-5-1-3-6(4-2-5)11(8,9)10/h4-9H,1-3H3,(H,16,17,18);1-4H,(H,8,9,10).
What are the key properties of 4-chlorobenzenesulfonic acid;2-(2,4,6-trimethylphenyl)benzenesulfonic acid?
4-chlorobenzenesulfonic acid;2-(2,4,6-trimethylphenyl)benzenesulfonic acid has a molecular weight of 468.98 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzenesulfonic acid;2-(2,4,6-trimethylphenyl)benzenesulfonic acid is sourced from PubChem (CID 18007040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).