1,1,2,2-tetrafluoro-4-hexoxybutane-1-sulfonic acid

C10H18F4O4S — CID 176875350

IUPAC1,1,2,2-tetrafluoro-4-hexoxybutane-1-sulfonic acid
SMILESCCCCCCOCCC(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H18F4O4S/c1-2-3-4-5-7-18-8-6-9(11,12)10(13,14)19(15,16)17/h2-8H2,1H3,(H,15,16,17)
InChIKeyZHWUAVAVVAKKSY-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.09
Rot. Bonds10

About 1,1,2,2-tetrafluoro-4-hexoxybutane-1-sulfonic acid

1,1,2,2-tetrafluoro-4-hexoxybutane-1-sulfonic acid (PubChem CID 176875350) has the molecular formula C10H18F4O4S and a molecular weight of 310.31 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-hexoxybutane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-hexoxybutane-1-sulfonic acid
PubChem CID176875350
Molecular FormulaC10H18F4O4S
Molecular Weight310.31 g/mol
Exact Mass310.09
IUPAC Name1,1,2,2-tetrafluoro-4-hexoxybutane-1-sulfonic acid
SMILESCCCCCCOCCC(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H18F4O4S/c1-2-3-4-5-7-18-8-6-9(11,12)10(13,14)19(15,16)17/h2-8H2,1H3,(H,15,16,17)
InChIKeyZHWUAVAVVAKKSY-UHFFFAOYSA-N
XLogP3.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-hexoxybutane-1-sulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-4-hexoxybutane-1-sulfonic acid (CID 176875350) is 1,1,2,2-tetrafluoro-4-hexoxybutane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-hexoxybutane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-hexoxybutane-1-sulfonic acid is CCCCCCOCCC(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-hexoxybutane-1-sulfonic acid?
The InChIKey is ZHWUAVAVVAKKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F4O4S/c1-2-3-4-5-7-18-8-6-9(11,12)10(13,14)19(15,16)17/h2-8H2,1H3,(H,15,16,17).
What are the key properties of 1,1,2,2-tetrafluoro-4-hexoxybutane-1-sulfonic acid?
1,1,2,2-tetrafluoro-4-hexoxybutane-1-sulfonic acid has a molecular weight of 310.31 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-hexoxybutane-1-sulfonic acid is sourced from PubChem (CID 176875350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).