4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-2-sulfonic acid

C6H5F9O3S — CID 87155531

IUPAC4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-2-sulfonic acid
SMILESCC(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C6H5F9O3S/c1-2(19(16,17)18)3(4(7,8)9,5(10,11)12)6(13,14)15/h2H,1H3,(H,16,17,18)
InChIKeyVAIWVPOHXCEKTB-UHFFFAOYSA-N
MW328.15 g/mol
LogP2.94
Rot. Bonds2

About 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-2-sulfonic acid

4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-2-sulfonic acid (PubChem CID 87155531) has the molecular formula C6H5F9O3S and a molecular weight of 328.15 g/mol. Its IUPAC name is 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-2-sulfonic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-2-sulfonic acid
PubChem CID87155531
Molecular FormulaC6H5F9O3S
Molecular Weight328.15 g/mol
Exact Mass327.98
IUPAC Name4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-2-sulfonic acid
SMILESCC(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C6H5F9O3S/c1-2(19(16,17)18)3(4(7,8)9,5(10,11)12)6(13,14)15/h2H,1H3,(H,16,17,18)
InChIKeyVAIWVPOHXCEKTB-UHFFFAOYSA-N
XLogP2.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 52.94
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

1,1,1-Trifluoro-2-(trifluoromethyl)butane-2-sulfonic acid
CID 21946948
4,4,4-Trifluoro-3-(trifluoromethyl)butane-2-sulfonic acid
CID 87154646
4,4,4-Trifluoro-3-(trifluoromethyl)butane-1-sulfonic acid
CID 87154647
4-Fluoro-3,3-dimethylbutane-1-sulfonic acid
CID 87154664
1-Fluoro-3,3-dimethylbutane-2-sulfonic acid
CID 87154665
3,3,3-Trifluoro-2,2-bis(trifluoromethyl)propane-1-sulfonic acid
CID 87154750
3,3,4,4,4-Pentafluorobutane-2-sulfonic acid
CID 87154965
4,4,4-Trifluoro-3,3-bis(trifluoromethyl)butane-1-sulfonic acid
CID 87155529
1,1,1,2-Tetrafluoro-3,3-dimethylbutane-2-sulfonic acid
CID 87155530
3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butane-1-sulfonic acid
CID 87649800
1,1-Difluoro-3,3-dimethylbutane-1-sulfonic acid
CID 88894096
1,1-Difluoro-2,2-dimethylbutane-1-sulfonic acid
CID 89457679

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-2-sulfonic acid?
The IUPAC name of 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-2-sulfonic acid (CID 87155531) is 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-2-sulfonic acid.
What is the SMILES notation for 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-2-sulfonic acid?
The canonical SMILES for 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-2-sulfonic acid is CC(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-2-sulfonic acid?
The InChIKey is VAIWVPOHXCEKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F9O3S/c1-2(19(16,17)18)3(4(7,8)9,5(10,11)12)6(13,14)15/h2H,1H3,(H,16,17,18).
What are the key properties of 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-2-sulfonic acid?
4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-2-sulfonic acid has a molecular weight of 328.15 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-2-sulfonic acid is sourced from PubChem (CID 87155531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).