4,4,4-trifluorobutane-1,3-disulfonic acid

C4H7F3O6S2 — CID 57172507

IUPAC4,4,4-trifluorobutane-1,3-disulfonic acid
SMILESO=S(=O)(O)CCC(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C4H7F3O6S2/c5-4(6,7)3(15(11,12)13)1-2-14(8,9)10/h3H,1-2H2,(H,8,9,10)(H,11,12,13)
InChIKeyFHXUNCVNJOHMMY-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.08
Rot. Bonds4

About 4,4,4-trifluorobutane-1,3-disulfonic acid

4,4,4-trifluorobutane-1,3-disulfonic acid (PubChem CID 57172507) has the molecular formula C4H7F3O6S2 and a molecular weight of 272.22 g/mol. Its IUPAC name is 4,4,4-trifluorobutane-1,3-disulfonic acid.

Molecular Properties

Compound Name4,4,4-trifluorobutane-1,3-disulfonic acid
PubChem CID57172507
Molecular FormulaC4H7F3O6S2
Molecular Weight272.22 g/mol
Exact Mass271.96
IUPAC Name4,4,4-trifluorobutane-1,3-disulfonic acid
SMILESO=S(=O)(O)CCC(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C4H7F3O6S2/c5-4(6,7)3(15(11,12)13)1-2-14(8,9)10/h3H,1-2H2,(H,8,9,10)(H,11,12,13)
InChIKeyFHXUNCVNJOHMMY-UHFFFAOYSA-N
XLogP0.08
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Poly(difluoromethylene), alpha-fluoro-omega-(2-sulfoethyl)-
CID 157411
FT-Pfsa; C4H5F5O3S
CID 85694534
FT-sulfonic_acid; C4H3F7O3S
CID 17973436
FT-Pfsa; C5H5F7O3S
CID 23136191
Zinc 2,2,2-trifluoroethanesulfinate
CID 117064970
1h-Tetra-fluoroethanesulfonic acid dihydrate
CID 129806119
2,2-Difluoropropane-1-sulfinic acid
CID 135993223
2,2,2-Trifluoroethylsulfonyl 2,2,2-trifluoroethanesulfonate
CID 12727408
5,5,5-Trifluoropentane-1-sulfonic acid
CID 17888241
1,2,4-Trifluorobutane-1-sulfonic acid
CID 18182758
2,2-Difluoroethanesulfonic acid
CID 18318774
4,4,4-Trifluorobutane-1-sulfonic acid
CID 18696191

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutane-1,3-disulfonic acid?
The IUPAC name of 4,4,4-trifluorobutane-1,3-disulfonic acid (CID 57172507) is 4,4,4-trifluorobutane-1,3-disulfonic acid.
What is the SMILES notation for 4,4,4-trifluorobutane-1,3-disulfonic acid?
The canonical SMILES for 4,4,4-trifluorobutane-1,3-disulfonic acid is O=S(=O)(O)CCC(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 4,4,4-trifluorobutane-1,3-disulfonic acid?
The InChIKey is FHXUNCVNJOHMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O6S2/c5-4(6,7)3(15(11,12)13)1-2-14(8,9)10/h3H,1-2H2,(H,8,9,10)(H,11,12,13).
What are the key properties of 4,4,4-trifluorobutane-1,3-disulfonic acid?
4,4,4-trifluorobutane-1,3-disulfonic acid has a molecular weight of 272.22 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutane-1,3-disulfonic acid is sourced from PubChem (CID 57172507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).