2,4,5-trichloro-3-(2-chloroethyl)benzenesulfonic acid

C8H6Cl4O3S — CID 88792486

IUPAC2,4,5-trichloro-3-(2-chloroethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)c(Cl)c(CCCl)c1Cl
InChIInChI=1S/C8H6Cl4O3S/c9-2-1-4-7(11)5(10)3-6(8(4)12)16(13,14)15/h3H,1-2H2,(H,13,14,15)
InChIKeyUXDSCGCZVOLVFT-UHFFFAOYSA-N
MW324.01 g/mol
LogP3.67
Rot. Bonds3

About 2,4,5-trichloro-3-(2-chloroethyl)benzenesulfonic acid

2,4,5-trichloro-3-(2-chloroethyl)benzenesulfonic acid (PubChem CID 88792486) has the molecular formula C8H6Cl4O3S and a molecular weight of 324.01 g/mol. Its IUPAC name is 2,4,5-trichloro-3-(2-chloroethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2,4,5-trichloro-3-(2-chloroethyl)benzenesulfonic acid
PubChem CID88792486
Molecular FormulaC8H6Cl4O3S
Molecular Weight324.01 g/mol
Exact Mass321.88
IUPAC Name2,4,5-trichloro-3-(2-chloroethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)c(Cl)c(CCCl)c1Cl
InChIInChI=1S/C8H6Cl4O3S/c9-2-1-4-7(11)5(10)3-6(8(4)12)16(13,14)15/h3H,1-2H2,(H,13,14,15)
InChIKeyUXDSCGCZVOLVFT-UHFFFAOYSA-N
XLogP3.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.01
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-3-(2-chloroethyl)benzenesulfonic acid?
The IUPAC name of 2,4,5-trichloro-3-(2-chloroethyl)benzenesulfonic acid (CID 88792486) is 2,4,5-trichloro-3-(2-chloroethyl)benzenesulfonic acid.
What is the SMILES notation for 2,4,5-trichloro-3-(2-chloroethyl)benzenesulfonic acid?
The canonical SMILES for 2,4,5-trichloro-3-(2-chloroethyl)benzenesulfonic acid is O=S(=O)(O)c1cc(Cl)c(Cl)c(CCCl)c1Cl.
What is the InChIKey of 2,4,5-trichloro-3-(2-chloroethyl)benzenesulfonic acid?
The InChIKey is UXDSCGCZVOLVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl4O3S/c9-2-1-4-7(11)5(10)3-6(8(4)12)16(13,14)15/h3H,1-2H2,(H,13,14,15).
What are the key properties of 2,4,5-trichloro-3-(2-chloroethyl)benzenesulfonic acid?
2,4,5-trichloro-3-(2-chloroethyl)benzenesulfonic acid has a molecular weight of 324.01 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-3-(2-chloroethyl)benzenesulfonic acid is sourced from PubChem (CID 88792486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).