1-ethyl-2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-sulfonic acid

C8H6F10O3S — CID 22660509

IUPAC1-ethyl-2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-sulfonic acid
SMILESCCC1(S(=O)(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C8H6F10O3S/c1-2-3(22(19,20)21)4(9,10)6(13,14)8(17,18)7(15,16)5(3,11)12/h2H2,1H3,(H,19,20,21)
InChIKeyJUFLSDAQPQUAMY-UHFFFAOYSA-N
MW372.18 g/mol
LogP3.21
Rot. Bonds2

About 1-ethyl-2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-sulfonic acid

1-ethyl-2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-sulfonic acid (PubChem CID 22660509) has the molecular formula C8H6F10O3S and a molecular weight of 372.18 g/mol. Its IUPAC name is 1-ethyl-2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name1-ethyl-2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-sulfonic acid
PubChem CID22660509
Molecular FormulaC8H6F10O3S
Molecular Weight372.18 g/mol
Exact Mass371.99
IUPAC Name1-ethyl-2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-sulfonic acid
SMILESCCC1(S(=O)(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C8H6F10O3S/c1-2-3(22(19,20)21)4(9,10)6(13,14)8(17,18)7(15,16)5(3,11)12/h2H2,1H3,(H,19,20,21)
InChIKeyJUFLSDAQPQUAMY-UHFFFAOYSA-N
XLogP3.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.18
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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ethane;methanesulfonic acid
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N,N-diethylethanamine;ethanesulfonic acid
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CID 158893831
ethanol;iron;sulfuric acid
CID 174907324

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-sulfonic acid?
The IUPAC name of 1-ethyl-2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-sulfonic acid (CID 22660509) is 1-ethyl-2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-sulfonic acid.
What is the SMILES notation for 1-ethyl-2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-sulfonic acid?
The canonical SMILES for 1-ethyl-2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-sulfonic acid is CCC1(S(=O)(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 1-ethyl-2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-sulfonic acid?
The InChIKey is JUFLSDAQPQUAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F10O3S/c1-2-3(22(19,20)21)4(9,10)6(13,14)8(17,18)7(15,16)5(3,11)12/h2H2,1H3,(H,19,20,21).
What are the key properties of 1-ethyl-2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-sulfonic acid?
1-ethyl-2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-sulfonic acid has a molecular weight of 372.18 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-sulfonic acid is sourced from PubChem (CID 22660509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).