1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butane-1-sulfonic acid

C6HF13O4S — CID 101454725

IUPAC1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C6HF13O4S/c7-1(8,2(9,10)6(18,19)24(20,21)22)4(14,15)23-5(16,17)3(11,12)13/h(H,20,21,22)
InChIKeyLINGYYNETDERQG-UHFFFAOYSA-N
MW416.11 g/mol
LogP3.50
Rot. Bonds6

About 1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butane-1-sulfonic acid

1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butane-1-sulfonic acid (PubChem CID 101454725) has the molecular formula C6HF13O4S and a molecular weight of 416.11 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butane-1-sulfonic acid
PubChem CID101454725
Molecular FormulaC6HF13O4S
Molecular Weight416.11 g/mol
Exact Mass415.94
IUPAC Name1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C6HF13O4S/c7-1(8,2(9,10)6(18,19)24(20,21)22)4(14,15)23-5(16,17)3(11,12)13/h(H,20,21,22)
InChIKeyLINGYYNETDERQG-UHFFFAOYSA-N
XLogP3.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.11
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-docosafluoro-11-(trifluoromethoxy)undecane-1-sulfonic acid
CID 165364498
1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)ethanesulfonic acid
CID 162679396
1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethanesulfonic acid
CID 22568764
1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonic acid
CID 139597355
1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxypropan-2-yl]oxyethanesulfonic acid
CID 165365763
1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxyethanesulfonic acid
CID 4604312
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyoctane-1-sulfonic acid
CID 163324587
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;stibane
CID 173196652
1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypentane-1-sulfonic acid
CID 101028064
2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 13231611
1,1,2,2-tetrafluoro-2-[1,1,2-trifluoro-1-[1,1,2-trifluoro-1-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxypropan-2-yl]oxyethanesulfonic acid
CID 22568757
2-(1,1,2,2,3,3,4,4,5,5-decafluoropentoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 139595509

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butane-1-sulfonic acid (CID 101454725) is 1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butane-1-sulfonic acid?
The InChIKey is LINGYYNETDERQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF13O4S/c7-1(8,2(9,10)6(18,19)24(20,21)22)4(14,15)23-5(16,17)3(11,12)13/h(H,20,21,22).
What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butane-1-sulfonic acid?
1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butane-1-sulfonic acid has a molecular weight of 416.11 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butane-1-sulfonic acid is sourced from PubChem (CID 101454725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).