5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid

C10H8ClF3O5S — CID 43510587

IUPAC5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid
SMILESCOc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C10H8ClF3O5S/c1-19-8-6(9(15)16)2-5(11)3-7(8)20(17,18)4-10(12,13)14/h2-3H,4H2,1H3,(H,15,16)
InChIKeyBNLJBJPNZQPGBR-UHFFFAOYSA-N
MW332.68 g/mol
LogP2.38
Rot. Bonds4

About 5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid

5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid (PubChem CID 43510587) has the molecular formula C10H8ClF3O5S and a molecular weight of 332.68 g/mol. Its IUPAC name is 5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid
PubChem CID43510587
Molecular FormulaC10H8ClF3O5S
Molecular Weight332.68 g/mol
Exact Mass331.97
IUPAC Name5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid
SMILESCOc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C10H8ClF3O5S/c1-19-8-6(9(15)16)2-5(11)3-7(8)20(17,18)4-10(12,13)14/h2-3H,4H2,1H3,(H,15,16)
InChIKeyBNLJBJPNZQPGBR-UHFFFAOYSA-N
XLogP2.38
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.68
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 60916346
5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 43510552
5-chloro-3-[ethyl(methyl)sulfamoyl]-2-methoxybenzoic acid
CID 43510560
5-chloro-2-methoxy-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43510528
5-chloro-2-methoxy-3-(thiophen-3-ylmethylsulfonyl)benzoic acid
CID 43646414
5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43510582
5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985481
5-chloro-2-methoxy-3-(2-methylsulfanylethylsulfamoyl)benzoic acid
CID 43525936
5-chloro-3-(2,3-dihydroxypropylsulfamoyl)-2-methoxybenzoic acid
CID 66170370
5-chloro-3-(cyclobutylmethylsulfamoyl)-2-methoxybenzoic acid
CID 43510568
5-chloro-2-methoxy-3-(methoxymethyl)benzoic acid
CID 83894548
5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid
CID 43140650

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid?
The IUPAC name of 5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid (CID 43510587) is 5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid?
The canonical SMILES for 5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid is COc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CC(F)(F)F.
What is the InChIKey of 5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid?
The InChIKey is BNLJBJPNZQPGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O5S/c1-19-8-6(9(15)16)2-5(11)3-7(8)20(17,18)4-10(12,13)14/h2-3H,4H2,1H3,(H,15,16).
What are the key properties of 5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid?
5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid has a molecular weight of 332.68 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid is sourced from PubChem (CID 43510587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).