1-chloro-1,2,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid

C4HClF8O3S — CID 87557611

IUPAC1-chloro-1,2,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HClF8O3S/c5-3(10,17(14,15)16)1(6,7)2(8,9)4(11,12)13/h(H,14,15,16)
InChIKeyIQCHUJYEVZZWCI-UHFFFAOYSA-N
MW316.55 g/mol
LogP2.57
Rot. Bonds3

About 1-chloro-1,2,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid

1-chloro-1,2,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid (PubChem CID 87557611) has the molecular formula C4HClF8O3S and a molecular weight of 316.55 g/mol. Its IUPAC name is 1-chloro-1,2,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name1-chloro-1,2,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid
PubChem CID87557611
Molecular FormulaC4HClF8O3S
Molecular Weight316.55 g/mol
Exact Mass315.92
IUPAC Name1-chloro-1,2,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HClF8O3S/c5-3(10,17(14,15)16)1(6,7)2(8,9)4(11,12)13/h(H,14,15,16)
InChIKeyIQCHUJYEVZZWCI-UHFFFAOYSA-N
XLogP2.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.55
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexane-1-sulfonic acid
CID 138394286
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-docosafluorodecane;trifluoromethanesulfonic acid
CID 87936901
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-2-sulfonic acid
CID 87186932
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;stibane
CID 173196652
gallane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
CID 173196655
methanol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 144756171
sodium perfluoroheptanesulfonate
CID 87558139
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;zirconium
CID 174978551
1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid;hydrofluoride
CID 174742552
lithium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid
CID 173020254
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;hydroiodide
CID 171922713
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;ytterbium
CID 87251349

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,2,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid?
The IUPAC name of 1-chloro-1,2,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid (CID 87557611) is 1-chloro-1,2,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid.
What is the SMILES notation for 1-chloro-1,2,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid?
The canonical SMILES for 1-chloro-1,2,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid is O=S(=O)(O)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-chloro-1,2,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid?
The InChIKey is IQCHUJYEVZZWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HClF8O3S/c5-3(10,17(14,15)16)1(6,7)2(8,9)4(11,12)13/h(H,14,15,16).
What are the key properties of 1-chloro-1,2,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid?
1-chloro-1,2,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid has a molecular weight of 316.55 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,2,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid is sourced from PubChem (CID 87557611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).