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

C9H5Cl2F3O4S — CID 43323381

IUPAC2,6-dichloro-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid
SMILESO=C(O)c1c(Cl)ccc(S(=O)(=O)CC(F)(F)F)c1Cl
InChIInChI=1S/C9H5Cl2F3O4S/c10-4-1-2-5(7(11)6(4)8(15)16)19(17,18)3-9(12,13)14/h1-2H,3H2,(H,15,16)
InChIKeyCIQWJETYCUYJFX-UHFFFAOYSA-N
MW337.10 g/mol
LogP3.03
Rot. Bonds3

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

2,6-dichloro-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid (PubChem CID 43323381) has the molecular formula C9H5Cl2F3O4S and a molecular weight of 337.10 g/mol. Its IUPAC name is 2,6-dichloro-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2,6-dichloro-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid
PubChem CID43323381
Molecular FormulaC9H5Cl2F3O4S
Molecular Weight337.10 g/mol
Exact Mass335.92
IUPAC Name2,6-dichloro-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid
SMILESO=C(O)c1c(Cl)ccc(S(=O)(=O)CC(F)(F)F)c1Cl
InChIInChI=1S/C9H5Cl2F3O4S/c10-4-1-2-5(7(11)6(4)8(15)16)19(17,18)3-9(12,13)14/h1-2H,3H2,(H,15,16)
InChIKeyCIQWJETYCUYJFX-UHFFFAOYSA-N
XLogP3.03
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.10
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid?
The IUPAC name of 2,6-dichloro-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid (CID 43323381) is 2,6-dichloro-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid.
What is the SMILES notation for 2,6-dichloro-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid?
The canonical SMILES for 2,6-dichloro-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid is O=C(O)c1c(Cl)ccc(S(=O)(=O)CC(F)(F)F)c1Cl.
What is the InChIKey of 2,6-dichloro-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid?
The InChIKey is CIQWJETYCUYJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F3O4S/c10-4-1-2-5(7(11)6(4)8(15)16)19(17,18)3-9(12,13)14/h1-2H,3H2,(H,15,16).
What are the key properties of 2,6-dichloro-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid?
2,6-dichloro-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid has a molecular weight of 337.10 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid is sourced from PubChem (CID 43323381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).