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

C5HF11O4S — CID 139596091

IUPAC1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C5HF11O4S/c6-1(7,3(10,11)20-5(14,15)16)2(8,9)4(12,13)21(17,18)19/h(H,17,18,19)
InChIKeyMPAJVPJYAATCNW-UHFFFAOYSA-N
MW366.10 g/mol
LogP2.87
Rot. Bonds5

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

1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonic acid (PubChem CID 139596091) has the molecular formula C5HF11O4S and a molecular weight of 366.10 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonic acid
PubChem CID139596091
Molecular FormulaC5HF11O4S
Molecular Weight366.10 g/mol
Exact Mass365.94
IUPAC Name1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C5HF11O4S/c6-1(7,3(10,11)20-5(14,15)16)2(8,9)4(12,13)21(17,18)19/h(H,17,18,19)
InChIKeyMPAJVPJYAATCNW-UHFFFAOYSA-N
XLogP2.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.10
LogP ≤ 52.87
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

Perfluoro(2-ethoxyethane)sulfonic acid
CID 2776108
1,1,2,2-Tetrafluoroethene;1,1,2,2-tetrafluoro-2-(1,2,2-trifluoroethenoxy)ethanesulfonic acid
CID 44153897
mOPFLSA n=3
CID 139594690
mOPFLSA n=4
CID 139595561
Perfluoro-2-(trifluoromethoxy)ethanesulfonic acid
CID 20758409
OPFLSA_ii n=4
CID 101454725
5-(Perfluoromethoxy)perfluoropentane sulfonic acid
CID 138394906
OPFLSA_ii n=5
CID 139594679
6-(Perfluoromethoxy)perfluorohexane sulfonic acid
CID 139594862
OPFLSA_i n=3
CID 139595640
OPFLSA_i n=1
CID 139596109
OPFLSA_i n=2
CID 139596680

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonic acid (CID 139596091) is 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonic acid?
The InChIKey is MPAJVPJYAATCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HF11O4S/c6-1(7,3(10,11)20-5(14,15)16)2(8,9)4(12,13)21(17,18)19/h(H,17,18,19).
What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonic acid?
1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonic acid has a molecular weight of 366.10 g/mol, XLogP of 2.87, 5 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-(trifluoromethoxy)butane-1-sulfonic acid is sourced from PubChem (CID 139596091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).