3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methylbenzenesulfonic acid

C11H7F9O3S — CID 87155483

IUPAC3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H7F9O3S/c1-5-2-3-6(24(21,22)23)4-7(5)8(9(12,13)14,10(15,16)17)11(18,19)20/h2-4H,1H3,(H,21,22,23)
InChIKeyNKHCXYIMUKVWSZ-UHFFFAOYSA-N
MW390.22 g/mol
LogP4.17
Rot. Bonds2

About 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methylbenzenesulfonic acid

3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methylbenzenesulfonic acid (PubChem CID 87155483) has the molecular formula C11H7F9O3S and a molecular weight of 390.22 g/mol. Its IUPAC name is 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methylbenzenesulfonic acid
PubChem CID87155483
Molecular FormulaC11H7F9O3S
Molecular Weight390.22 g/mol
Exact Mass390.00
IUPAC Name3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H7F9O3S/c1-5-2-3-6(24(21,22)23)4-7(5)8(9(12,13)14,10(15,16)17)11(18,19)20/h2-4H,1H3,(H,21,22,23)
InChIKeyNKHCXYIMUKVWSZ-UHFFFAOYSA-N
XLogP4.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid
CID 87154776
calcium;3-chloro-4-methylbenzenesulfonic acid;hydride
CID 173480184
4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid
CID 174921515
4-[[4-amino-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbenzenesulfonic acid
CID 54007952
3-(1-fluoroethyl)-4-methylbenzenesulfonic acid
CID 87154520
4-methylbenzenesulfonic acid
CID 157221593
4-methyl-3-propan-2-ylbenzenesulfonic acid
CID 18705549
acetamide;4-methyl-3-methylsulfonylbenzenesulfonic acid
CID 174526101
2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid
CID 175571921

Frequently Asked Questions

What is the IUPAC name of 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methylbenzenesulfonic acid?
The IUPAC name of 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methylbenzenesulfonic acid (CID 87155483) is 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methylbenzenesulfonic acid?
The InChIKey is NKHCXYIMUKVWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F9O3S/c1-5-2-3-6(24(21,22)23)4-7(5)8(9(12,13)14,10(15,16)17)11(18,19)20/h2-4H,1H3,(H,21,22,23).
What are the key properties of 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methylbenzenesulfonic acid?
3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methylbenzenesulfonic acid has a molecular weight of 390.22 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87155483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).