5-(dimethylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid

C16H14F3NO5S — CID 16768581

IUPAC5-(dimethylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid
SMILESCN(C)S(=O)(=O)c1ccc(-c2ccccc2OC(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C16H14F3NO5S/c1-20(2)26(23,24)10-7-8-11(13(9-10)15(21)22)12-5-3-4-6-14(12)25-16(17,18)19/h3-9H,1-2H3,(H,21,22)
InChIKeyXYHQLPDIKCNAJW-UHFFFAOYSA-N
MW389.35 g/mol
LogP3.20
Rot. Bonds5

About 5-(dimethylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid

5-(dimethylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid (PubChem CID 16768581) has the molecular formula C16H14F3NO5S and a molecular weight of 389.35 g/mol. Its IUPAC name is 5-(dimethylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name5-(dimethylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid
PubChem CID16768581
Molecular FormulaC16H14F3NO5S
Molecular Weight389.35 g/mol
Exact Mass389.05
IUPAC Name5-(dimethylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid
SMILESCN(C)S(=O)(=O)c1ccc(-c2ccccc2OC(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C16H14F3NO5S/c1-20(2)26(23,24)10-7-8-11(13(9-10)15(21)22)12-5-3-4-6-14(12)25-16(17,18)19/h3-9H,1-2H3,(H,21,22)
InChIKeyXYHQLPDIKCNAJW-UHFFFAOYSA-N
XLogP3.20
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 103694050
1-[2-[2-(trifluoromethoxy)phenyl]phenyl]ethanone
CID 16768650
3-(dimethylsulfamoyl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 38072733
methyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 168665377
2-chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
2-methoxy-5-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 134628353
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
5-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzoic acid
CID 118831979
2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid
CID 178078504
4-[4-(dimethylsulfamoyl)phenyl]-2-methoxybenzoic acid
CID 53228823
6-fluoro-5-[2-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 133089211
2-methoxy-5-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
CID 134620786

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid?
The IUPAC name of 5-(dimethylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid (CID 16768581) is 5-(dimethylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid.
What is the SMILES notation for 5-(dimethylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid?
The canonical SMILES for 5-(dimethylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid is CN(C)S(=O)(=O)c1ccc(-c2ccccc2OC(F)(F)F)c(C(=O)O)c1.
What is the InChIKey of 5-(dimethylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid?
The InChIKey is XYHQLPDIKCNAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO5S/c1-20(2)26(23,24)10-7-8-11(13(9-10)15(21)22)12-5-3-4-6-14(12)25-16(17,18)19/h3-9H,1-2H3,(H,21,22).
What are the key properties of 5-(dimethylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid?
5-(dimethylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid has a molecular weight of 389.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid is sourced from PubChem (CID 16768581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).