2-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]benzoic acid

C15H12Cl2O4S2 — CID 2810610

IUPAC2-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2O4S2/c16-10-5-6-14(12(17)9-10)23(20,21)8-7-22-13-4-2-1-3-11(13)15(18)19/h1-6,9H,7-8H2,(H,18,19)
InChIKeyZBBZIYGBUIXQFA-UHFFFAOYSA-N
MW391.30 g/mol
LogP4.26
Rot. Bonds6

About 2-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]benzoic acid

2-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]benzoic acid (PubChem CID 2810610) has the molecular formula C15H12Cl2O4S2 and a molecular weight of 391.30 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]benzoic acid
PubChem CID2810610
Molecular FormulaC15H12Cl2O4S2
Molecular Weight391.30 g/mol
Exact Mass389.96
IUPAC Name2-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2O4S2/c16-10-5-6-14(12(17)9-10)23(20,21)8-7-22-13-4-2-1-3-11(13)15(18)19/h1-6,9H,7-8H2,(H,18,19)
InChIKeyZBBZIYGBUIXQFA-UHFFFAOYSA-N
XLogP4.26
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]benzoic acid?
The IUPAC name of 2-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]benzoic acid (CID 2810610) is 2-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]benzoic acid?
The canonical SMILES for 2-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]benzoic acid?
The InChIKey is ZBBZIYGBUIXQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O4S2/c16-10-5-6-14(12(17)9-10)23(20,21)8-7-22-13-4-2-1-3-11(13)15(18)19/h1-6,9H,7-8H2,(H,18,19).
What are the key properties of 2-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]benzoic acid?
2-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]benzoic acid has a molecular weight of 391.30 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]benzoic acid is sourced from PubChem (CID 2810610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).