2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid

C11H12Cl2O6S2 — CID 43808002

IUPAC2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid
SMILESCCS(=O)(=O)CCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C11H12Cl2O6S2/c1-2-20(16,17)3-4-21(18,19)9-6-7(12)5-8(10(9)13)11(14)15/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyROAUCJLEQRONQN-UHFFFAOYSA-N
MW375.25 g/mol
LogP1.90
Rot. Bonds6

About 2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid

2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid (PubChem CID 43808002) has the molecular formula C11H12Cl2O6S2 and a molecular weight of 375.25 g/mol. Its IUPAC name is 2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid
PubChem CID43808002
Molecular FormulaC11H12Cl2O6S2
Molecular Weight375.25 g/mol
Exact Mass373.95
IUPAC Name2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid
SMILESCCS(=O)(=O)CCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C11H12Cl2O6S2/c1-2-20(16,17)3-4-21(18,19)9-6-7(12)5-8(10(9)13)11(14)15/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyROAUCJLEQRONQN-UHFFFAOYSA-N
XLogP1.90
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dichloro-3-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid
CID 79356123
5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 60916346
2,5-dichloro-3-(ethoxysulfamoyl)benzoic acid
CID 64973993
3-butylsulfonyl-5-chloro-2-fluorobenzoic acid
CID 43140649
5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid
CID 43140650
2,5-dichloro-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
CID 65163000
3-(butylsulfamoyl)-2,5-dichlorobenzoic acid
CID 43514496
3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic acid
CID 62900058
5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid
CID 80694120
2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid
CID 62117802
3-but-3-enylsulfonyl-5-chloro-2-methylbenzoic acid
CID 82890388
3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid
CID 43514550

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid?
The IUPAC name of 2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid (CID 43808002) is 2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid.
What is the SMILES notation for 2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid?
The canonical SMILES for 2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid is CCS(=O)(=O)CCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl.
What is the InChIKey of 2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid?
The InChIKey is ROAUCJLEQRONQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O6S2/c1-2-20(16,17)3-4-21(18,19)9-6-7(12)5-8(10(9)13)11(14)15/h5-6H,2-4H2,1H3,(H,14,15).
What are the key properties of 2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid?
2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid has a molecular weight of 375.25 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid is sourced from PubChem (CID 43808002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).