3,3,3-trifluoro-2,2-bis(trifluoromethyl)propane-1-sulfonic acid

C5H3F9O3S — CID 87154750

IUPAC3,3,3-trifluoro-2,2-bis(trifluoromethyl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H3F9O3S/c6-3(7,8)2(4(9,10)11,5(12,13)14)1-18(15,16)17/h1H2,(H,15,16,17)
InChIKeyOBDBHHVDHYXAOE-UHFFFAOYSA-N
MW314.13 g/mol
LogP2.55
Rot. Bonds2

About 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2,2-bis(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 87154750) has the molecular formula C5H3F9O3S and a molecular weight of 314.13 g/mol. Its IUPAC name is 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2,2-bis(trifluoromethyl)propane-1-sulfonic acid
PubChem CID87154750
Molecular FormulaC5H3F9O3S
Molecular Weight314.13 g/mol
Exact Mass313.97
IUPAC Name3,3,3-trifluoro-2,2-bis(trifluoromethyl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H3F9O3S/c6-3(7,8)2(4(9,10)11,5(12,13)14)1-18(15,16)17/h1H2,(H,15,16,17)
InChIKeyOBDBHHVDHYXAOE-UHFFFAOYSA-N
XLogP2.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propane-1-sulfonic 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

1h-Tetrafluoroethanesulfonic acid
CID 53438102
1,1,2,2,3,3,4,4-Octafluorobutane-1-sulphonic acid
CID 3018003
Pfsa-H; C4H2F8O3S
CID 59736185
(Perfluoropentyl)methane-1-sulfonic acid
CID 139597513
FT-Pfsa; C4H5F5O3S
CID 85694534
Hexafluoro-isopropylsulfonic acid
CID 14637647
FT-sulfonic_acid; C4H3F7O3S
CID 17973436
FT-sulfonic_acid; C3H3F5O3S
CID 18991895
FT-Pfsa; C5H5F7O3S
CID 23136191
FT-sulfonic_acid; C5H3F9O3S
CID 85769429
4,4,4-Trifluorobutane-1-sulfonic acid
CID 18696191
1,2,2,3,3,4,4-Heptafluorobutane-1-sulfonic acid
CID 18792626

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propane-1-sulfonic acid (CID 87154750) is 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propane-1-sulfonic acid is O=S(=O)(O)CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is OBDBHHVDHYXAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F9O3S/c6-3(7,8)2(4(9,10)11,5(12,13)14)1-18(15,16)17/h1H2,(H,15,16,17).
What are the key properties of 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2,2-bis(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 314.13 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 87154750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).