4-methyl-2-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonic acid

C16H15F3O3S — CID 54384107

IUPAC4-methyl-2-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H15F3O3S/c1-11-5-8-15(23(20,21)22)13(9-11)7-6-12-3-2-4-14(10-12)16(17,18)19/h2-5,8-10H,6-7H2,1H3,(H,20,21,22)
InChIKeyVCAGIHURCKEPCQ-UHFFFAOYSA-N
MW344.35 g/mol
LogP4.05
Rot. Bonds4

About 4-methyl-2-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonic acid

4-methyl-2-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonic acid (PubChem CID 54384107) has the molecular formula C16H15F3O3S and a molecular weight of 344.35 g/mol. Its IUPAC name is 4-methyl-2-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonic acid
PubChem CID54384107
Molecular FormulaC16H15F3O3S
Molecular Weight344.35 g/mol
Exact Mass344.07
IUPAC Name4-methyl-2-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H15F3O3S/c1-11-5-8-15(23(20,21)22)13(9-11)7-6-12-3-2-4-14(10-12)16(17,18)19/h2-5,8-10H,6-7H2,1H3,(H,20,21,22)
InChIKeyVCAGIHURCKEPCQ-UHFFFAOYSA-N
XLogP4.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(2-phenylethyl)benzenesulfonic acid
CID 19769457
4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid
CID 129185635
2-[3-(trifluoromethyl)phenyl]ethanesulfonamide
CID 115047089
1-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 122368794
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
2-(3-cyano-3-methylbutyl)-4-methylbenzenesulfonic acid
CID 172786779
1-(2-fluoro-4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966373
N-[2-[3-(trifluoromethyl)phenyl]ethyl]methanesulfonamide
CID 5156375
2-(2-formamidoethyl)-4-methylbenzenesulfonic acid
CID 88823138
N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 23512860
N-methyl-N-[(3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 570901

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-2-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonic acid (CID 54384107) is 4-methyl-2-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 4-methyl-2-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonic acid?
The InChIKey is VCAGIHURCKEPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O3S/c1-11-5-8-15(23(20,21)22)13(9-11)7-6-12-3-2-4-14(10-12)16(17,18)19/h2-5,8-10H,6-7H2,1H3,(H,20,21,22).
What are the key properties of 4-methyl-2-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonic acid?
4-methyl-2-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonic acid has a molecular weight of 344.35 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonic acid is sourced from PubChem (CID 54384107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).