3,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid

C13H15F3O4S — CID 115514460

IUPAC3,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)CCCC(F)(F)F)c1C
InChIInChI=1S/C13H15F3O4S/c1-8-6-10(12(17)18)7-11(9(8)2)21(19,20)5-3-4-13(14,15)16/h6-7H,3-5H2,1-2H3,(H,17,18)
InChIKeyXOKHXKNNBMKEBX-UHFFFAOYSA-N
MW324.32 g/mol
LogP3.12
Rot. Bonds5

About 3,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid

3,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid (PubChem CID 115514460) has the molecular formula C13H15F3O4S and a molecular weight of 324.32 g/mol. Its IUPAC name is 3,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
PubChem CID115514460
Molecular FormulaC13H15F3O4S
Molecular Weight324.32 g/mol
Exact Mass324.06
IUPAC Name3,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)CCCC(F)(F)F)c1C
InChIInChI=1S/C13H15F3O4S/c1-8-6-10(12(17)18)7-11(9(8)2)21(19,20)5-3-4-13(14,15)16/h6-7H,3-5H2,1-2H3,(H,17,18)
InChIKeyXOKHXKNNBMKEBX-UHFFFAOYSA-N
XLogP3.12
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid
CID 62229233
3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 105116126
3-butylsulfonyl-5-fluoro-4-methylbenzoic acid
CID 43510452
3-bromo-4-methyl-5-pentylsulfonylbenzoic acid
CID 81488271
3,4-dimethyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82712683
3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid
CID 114525765
3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 54876272
3-fluoro-4-methyl-5-(3-methylbutylsulfonyl)benzoic acid
CID 43510451
3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid
CID 43323278
3,4-difluoro-5-pentylsulfonylbenzoic acid
CID 105115938
4-methyl-2-(4,4,4-trifluorobutylsulfonyl)aniline
CID 115519811
2-ethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 115514480

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid?
The IUPAC name of 3,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid (CID 115514460) is 3,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid.
What is the SMILES notation for 3,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid?
The canonical SMILES for 3,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)CCCC(F)(F)F)c1C.
What is the InChIKey of 3,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid?
The InChIKey is XOKHXKNNBMKEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4S/c1-8-6-10(12(17)18)7-11(9(8)2)21(19,20)5-3-4-13(14,15)16/h6-7H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 3,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid?
3,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid has a molecular weight of 324.32 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid is sourced from PubChem (CID 115514460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).