2,6-dichloro-3-(2-methoxyethylsulfonyl)benzoic acid

C10H10Cl2O5S — CID 43323394

IUPAC2,6-dichloro-3-(2-methoxyethylsulfonyl)benzoic acid
SMILESCOCCS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C10H10Cl2O5S/c1-17-4-5-18(15,16)7-3-2-6(11)8(9(7)12)10(13)14/h2-3H,4-5H2,1H3,(H,13,14)
InChIKeyPAIVEXNICBEYFN-UHFFFAOYSA-N
MW313.16 g/mol
LogP2.11
Rot. Bonds5

About 2,6-dichloro-3-(2-methoxyethylsulfonyl)benzoic acid

2,6-dichloro-3-(2-methoxyethylsulfonyl)benzoic acid (PubChem CID 43323394) has the molecular formula C10H10Cl2O5S and a molecular weight of 313.16 g/mol. Its IUPAC name is 2,6-dichloro-3-(2-methoxyethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2,6-dichloro-3-(2-methoxyethylsulfonyl)benzoic acid
PubChem CID43323394
Molecular FormulaC10H10Cl2O5S
Molecular Weight313.16 g/mol
Exact Mass311.96
IUPAC Name2,6-dichloro-3-(2-methoxyethylsulfonyl)benzoic acid
SMILESCOCCS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C10H10Cl2O5S/c1-17-4-5-18(15,16)7-3-2-6(11)8(9(7)12)10(13)14/h2-3H,4-5H2,1H3,(H,13,14)
InChIKeyPAIVEXNICBEYFN-UHFFFAOYSA-N
XLogP2.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-(2-methoxyethylsulfonyl)benzoic acid?
The IUPAC name of 2,6-dichloro-3-(2-methoxyethylsulfonyl)benzoic acid (CID 43323394) is 2,6-dichloro-3-(2-methoxyethylsulfonyl)benzoic acid.
What is the SMILES notation for 2,6-dichloro-3-(2-methoxyethylsulfonyl)benzoic acid?
The canonical SMILES for 2,6-dichloro-3-(2-methoxyethylsulfonyl)benzoic acid is COCCS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl.
What is the InChIKey of 2,6-dichloro-3-(2-methoxyethylsulfonyl)benzoic acid?
The InChIKey is PAIVEXNICBEYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O5S/c1-17-4-5-18(15,16)7-3-2-6(11)8(9(7)12)10(13)14/h2-3H,4-5H2,1H3,(H,13,14).
What are the key properties of 2,6-dichloro-3-(2-methoxyethylsulfonyl)benzoic acid?
2,6-dichloro-3-(2-methoxyethylsulfonyl)benzoic acid has a molecular weight of 313.16 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-(2-methoxyethylsulfonyl)benzoic acid is sourced from PubChem (CID 43323394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).