2-(2,6-dichloro-4-ethoxycarbonylphenyl)sulfonylacetic acid

C11H10Cl2O6S — CID 54239701

IUPAC2-(2,6-dichloro-4-ethoxycarbonylphenyl)sulfonylacetic acid
SMILESCCOC(=O)c1cc(Cl)c(S(=O)(=O)CC(=O)O)c(Cl)c1
InChIInChI=1S/C11H10Cl2O6S/c1-2-19-11(16)6-3-7(12)10(8(13)4-6)20(17,18)5-9(14)15/h3-4H,2,5H2,1H3,(H,14,15)
InChIKeyQPCTVMOFLWABON-UHFFFAOYSA-N
MW341.17 g/mol
LogP2.03
Rot. Bonds5

About 2-(2,6-dichloro-4-ethoxycarbonylphenyl)sulfonylacetic acid

2-(2,6-dichloro-4-ethoxycarbonylphenyl)sulfonylacetic acid (PubChem CID 54239701) has the molecular formula C11H10Cl2O6S and a molecular weight of 341.17 g/mol. Its IUPAC name is 2-(2,6-dichloro-4-ethoxycarbonylphenyl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(2,6-dichloro-4-ethoxycarbonylphenyl)sulfonylacetic acid
PubChem CID54239701
Molecular FormulaC11H10Cl2O6S
Molecular Weight341.17 g/mol
Exact Mass339.96
IUPAC Name2-(2,6-dichloro-4-ethoxycarbonylphenyl)sulfonylacetic acid
SMILESCCOC(=O)c1cc(Cl)c(S(=O)(=O)CC(=O)O)c(Cl)c1
InChIInChI=1S/C11H10Cl2O6S/c1-2-19-11(16)6-3-7(12)10(8(13)4-6)20(17,18)5-9(14)15/h3-4H,2,5H2,1H3,(H,14,15)
InChIKeyQPCTVMOFLWABON-UHFFFAOYSA-N
XLogP2.03
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3,4,5-trichlorobenzoate
CID 14692896
3,5-dichloro-4-ethoxycarbonylbenzoic acid
CID 71062898
3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid
CID 87513619
ethyl 4-ethenyl-3,5-dihydroxybenzoate
CID 102254331
ethyl benzoate;sulfuryl dichloride
CID 159512060
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
ethyl 4-amino-3,5-dihydroxybenzoate
CID 130058658
ethyl 3,5-dichloro-4-[(2-chlorophenyl)methoxy]benzoate
CID 91682734
ethyl 4-amino-3-chloro-5-(1-methylsulfanylethyl)benzoate
CID 134996646
potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
CID 23355943
ethyl 4-acetyl-3-chlorobenzoate
CID 163253641
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloro-4-ethoxycarbonylphenyl)sulfonylacetic acid?
The IUPAC name of 2-(2,6-dichloro-4-ethoxycarbonylphenyl)sulfonylacetic acid (CID 54239701) is 2-(2,6-dichloro-4-ethoxycarbonylphenyl)sulfonylacetic acid.
What is the SMILES notation for 2-(2,6-dichloro-4-ethoxycarbonylphenyl)sulfonylacetic acid?
The canonical SMILES for 2-(2,6-dichloro-4-ethoxycarbonylphenyl)sulfonylacetic acid is CCOC(=O)c1cc(Cl)c(S(=O)(=O)CC(=O)O)c(Cl)c1.
What is the InChIKey of 2-(2,6-dichloro-4-ethoxycarbonylphenyl)sulfonylacetic acid?
The InChIKey is QPCTVMOFLWABON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O6S/c1-2-19-11(16)6-3-7(12)10(8(13)4-6)20(17,18)5-9(14)15/h3-4H,2,5H2,1H3,(H,14,15).
What are the key properties of 2-(2,6-dichloro-4-ethoxycarbonylphenyl)sulfonylacetic acid?
2-(2,6-dichloro-4-ethoxycarbonylphenyl)sulfonylacetic acid has a molecular weight of 341.17 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloro-4-ethoxycarbonylphenyl)sulfonylacetic acid is sourced from PubChem (CID 54239701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).