2-ethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid

C13H15F3O4S — CID 115514480

IUPAC2-ethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
SMILESCCc1ccc(S(=O)(=O)CCCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C13H15F3O4S/c1-2-9-4-5-10(8-11(9)12(17)18)21(19,20)7-3-6-13(14,15)16/h4-5,8H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyNGVJDGBJCYFKEK-UHFFFAOYSA-N
MW324.32 g/mol
LogP3.06
Rot. Bonds6

About 2-ethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid

2-ethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid (PubChem CID 115514480) has the molecular formula C13H15F3O4S and a molecular weight of 324.32 g/mol. Its IUPAC name is 2-ethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-ethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
PubChem CID115514480
Molecular FormulaC13H15F3O4S
Molecular Weight324.32 g/mol
Exact Mass324.06
IUPAC Name2-ethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
SMILESCCc1ccc(S(=O)(=O)CCCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C13H15F3O4S/c1-2-9-4-5-10(8-11(9)12(17)18)21(19,20)7-3-6-13(14,15)16/h4-5,8H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyNGVJDGBJCYFKEK-UHFFFAOYSA-N
XLogP3.06
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 115514455
5-[3-(dimethylamino)propylsulfonyl]-2-ethylbenzoic acid
CID 114525766
2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid
CID 64565907
5-chlorosulfonyl-2-ethylbenzoic acid
CID 55280877
1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene
CID 129132136
2-bromo-5-butylsulfonylbenzoic acid
CID 43140614
5-hexylsulfonyl-2-methylbenzoic acid
CID 43323351
5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 69343735
4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid
CID 174381547
5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid
CID 80694446
3-(3,3,3-trifluoropropylsulfonyl)benzoic acid
CID 64552719
2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid
CID 43323585

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid?
The IUPAC name of 2-ethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid (CID 115514480) is 2-ethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid.
What is the SMILES notation for 2-ethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid?
The canonical SMILES for 2-ethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid is CCc1ccc(S(=O)(=O)CCCC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid?
The InChIKey is NGVJDGBJCYFKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4S/c1-2-9-4-5-10(8-11(9)12(17)18)21(19,20)7-3-6-13(14,15)16/h4-5,8H,2-3,6-7H2,1H3,(H,17,18).
What are the key properties of 2-ethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid?
2-ethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid has a molecular weight of 324.32 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid is sourced from PubChem (CID 115514480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).