2,2,3,3,4,4-hexafluoro-4-(pentafluoro-λ6-sulfanyl)butanoate

C4F11O2S- — CID 171040270

IUPAC2,2,3,3,4,4-hexafluoro-4-(pentafluoro-λ6-sulfanyl)butanoate
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F
InChIInChI=1S/C4HF11O2S/c5-2(6,1(16)17)3(7,8)4(9,10)18(11,12,13,14)15/h(H,16,17)/p-1
InChIKeyFTCSJONJMHEDNH-UHFFFAOYSA-M
MW321.09 g/mol
LogP2.90
Rot. Bonds4

About 2,2,3,3,4,4-hexafluoro-4-(pentafluoro-λ6-sulfanyl)butanoate

2,2,3,3,4,4-hexafluoro-4-(pentafluoro-λ6-sulfanyl)butanoate (PubChem CID 171040270) has the molecular formula C4F11O2S- and a molecular weight of 321.09 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexafluoro-4-(pentafluoro-λ6-sulfanyl)butanoate.

Molecular Properties

Compound Name2,2,3,3,4,4-hexafluoro-4-(pentafluoro-λ6-sulfanyl)butanoate
PubChem CID171040270
Molecular FormulaC4F11O2S-
Molecular Weight321.09 g/mol
Exact Mass320.94
IUPAC Name2,2,3,3,4,4-hexafluoro-4-(pentafluoro-λ6-sulfanyl)butanoate
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F
InChIInChI=1S/C4HF11O2S/c5-2(6,1(16)17)3(7,8)4(9,10)18(11,12,13,14)15/h(H,16,17)/p-1
InChIKeyFTCSJONJMHEDNH-UHFFFAOYSA-M
XLogP2.90
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.09
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

copper 2,2,3,3,4,4,5,5-octafluorohexanedioate
CID 175584674
dipotassium;2,2,3,3,4,4,5,5-octafluorohexanedioate
CID 71669306
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-9-(pentafluoro-λ6-sulfanyl)nonanoic acid
CID 139594321
2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-8-(pentafluoro-λ6-sulfanyl)octanoic acid
CID 139594170
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 22174013
dipotassium;2,2,3,3-tetrafluorobutanedioate
CID 154632126
potassium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 4253803
tris(2,2,3,3,4,4-hexafluoropentanoate);indium(3+)
CID 159937984
lithium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 23704960
CID 71299621
CID 71299621
1,1,2,2,2-pentafluoroethylmercury(1+);2,2,3,3,3-pentafluoropropanoate
CID 158462484
2,2,3,3-tetrafluoro-3-(pentafluoro-λ6-sulfanyl)propanoic acid
CID 163323950

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexafluoro-4-(pentafluoro-λ6-sulfanyl)butanoate?
The IUPAC name of 2,2,3,3,4,4-hexafluoro-4-(pentafluoro-λ6-sulfanyl)butanoate (CID 171040270) is 2,2,3,3,4,4-hexafluoro-4-(pentafluoro-λ6-sulfanyl)butanoate.
What is the SMILES notation for 2,2,3,3,4,4-hexafluoro-4-(pentafluoro-λ6-sulfanyl)butanoate?
The canonical SMILES for 2,2,3,3,4,4-hexafluoro-4-(pentafluoro-λ6-sulfanyl)butanoate is O=C([O-])C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4-hexafluoro-4-(pentafluoro-λ6-sulfanyl)butanoate?
The InChIKey is FTCSJONJMHEDNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C4HF11O2S/c5-2(6,1(16)17)3(7,8)4(9,10)18(11,12,13,14)15/h(H,16,17)/p-1.
What are the key properties of 2,2,3,3,4,4-hexafluoro-4-(pentafluoro-λ6-sulfanyl)butanoate?
2,2,3,3,4,4-hexafluoro-4-(pentafluoro-λ6-sulfanyl)butanoate has a molecular weight of 321.09 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexafluoro-4-(pentafluoro-λ6-sulfanyl)butanoate is sourced from PubChem (CID 171040270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).