1,2,2,3,3,4,4-heptafluorobutane-1-sulfonic acid

C4H3F7O3S — CID 18792626

IUPAC1,2,2,3,3,4,4-heptafluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C4H3F7O3S/c5-1(6)3(8,9)4(10,11)2(7)15(12,13)14/h1-2H,(H,12,13,14)
InChIKeyXBSGFGQVMJITPL-UHFFFAOYSA-N
MW264.12 g/mol
LogP1.71
Rot. Bonds4

About 1,2,2,3,3,4,4-heptafluorobutane-1-sulfonic acid

1,2,2,3,3,4,4-heptafluorobutane-1-sulfonic acid (PubChem CID 18792626) has the molecular formula C4H3F7O3S and a molecular weight of 264.12 g/mol. Its IUPAC name is 1,2,2,3,3,4,4-heptafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name1,2,2,3,3,4,4-heptafluorobutane-1-sulfonic acid
PubChem CID18792626
Molecular FormulaC4H3F7O3S
Molecular Weight264.12 g/mol
Exact Mass263.97
IUPAC Name1,2,2,3,3,4,4-heptafluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C4H3F7O3S/c5-1(6)3(8,9)4(10,11)2(7)15(12,13)14/h1-2H,(H,12,13,14)
InChIKeyXBSGFGQVMJITPL-UHFFFAOYSA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.12
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,2,2,3,3,4,4-heptafluorobutane-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

4:2 Fluorotelomer sulfonic acid
CID 20734543
Poly(difluoromethylene), alpha-fluoro-omega-(2-sulfoethyl)-
CID 157411
1h-Tetrafluoroethanesulfonic acid
CID 53438102
1,1,2,2,3,3,4,4-Octafluorobutane-1-sulphonic acid
CID 3018003
1-Propanesulfonic acid, 1,1,2,3,3,3-hexafluoro-
CID 9794628
Pfsa-H; C4H2F8O3S
CID 59736185
5H-Perfluorohexanesulfonic acid
CID 139594766
(Perfluoropentyl)methane-1-sulfonic acid
CID 139597513
4H-Perfluoropentanesulfonic acid
CID 139597747
FT-Pfsa; C4H5F5O3S
CID 85694534
HPFLSA_i n=3
CID 18402783
Ethanesulfonic acid, 2,2,2-trifluoro-
CID 3014047

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,4-heptafluorobutane-1-sulfonic acid?
The IUPAC name of 1,2,2,3,3,4,4-heptafluorobutane-1-sulfonic acid (CID 18792626) is 1,2,2,3,3,4,4-heptafluorobutane-1-sulfonic acid.
What is the SMILES notation for 1,2,2,3,3,4,4-heptafluorobutane-1-sulfonic acid?
The canonical SMILES for 1,2,2,3,3,4,4-heptafluorobutane-1-sulfonic acid is O=S(=O)(O)C(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1,2,2,3,3,4,4-heptafluorobutane-1-sulfonic acid?
The InChIKey is XBSGFGQVMJITPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F7O3S/c5-1(6)3(8,9)4(10,11)2(7)15(12,13)14/h1-2H,(H,12,13,14).
What are the key properties of 1,2,2,3,3,4,4-heptafluorobutane-1-sulfonic acid?
1,2,2,3,3,4,4-heptafluorobutane-1-sulfonic acid has a molecular weight of 264.12 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,4-heptafluorobutane-1-sulfonic acid is sourced from PubChem (CID 18792626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).