1,1-diethoxy-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid

C8H13F5O6S — CID 87946457

IUPAC1,1-diethoxy-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid
SMILESCCOC(COC(F)(F)C(F)(F)F)(OCC)S(=O)(=O)O
InChIInChI=1S/C8H13F5O6S/c1-3-17-6(18-4-2,20(14,15)16)5-19-8(12,13)7(9,10)11/h3-5H2,1-2H3,(H,14,15,16)
InChIKeyKIYPWIRUKSZYMK-UHFFFAOYSA-N
MW332.24 g/mol
LogP1.77
Rot. Bonds8

About 1,1-diethoxy-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid

1,1-diethoxy-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid (PubChem CID 87946457) has the molecular formula C8H13F5O6S and a molecular weight of 332.24 g/mol. Its IUPAC name is 1,1-diethoxy-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-diethoxy-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid
PubChem CID87946457
Molecular FormulaC8H13F5O6S
Molecular Weight332.24 g/mol
Exact Mass332.04
IUPAC Name1,1-diethoxy-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid
SMILESCCOC(COC(F)(F)C(F)(F)F)(OCC)S(=O)(=O)O
InChIInChI=1S/C8H13F5O6S/c1-3-17-6(18-4-2,20(14,15)16)5-19-8(12,13)7(9,10)11/h3-5H2,1-2H3,(H,14,15,16)
InChIKeyKIYPWIRUKSZYMK-UHFFFAOYSA-N
XLogP1.77
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-Ethoxy-1,1,2-trifluoro-2-methoxyethoxy)ethyl trifluoromethanesulfonate
CID 53909362
1,2-Diethoxy-1-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid
CID 87946454
2-Ethoxy-2-[2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethanesulfonic acid
CID 87946455
1-Ethoxy-1-[1-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethanesulfonic acid
CID 87946456
2-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 88487714
1-(2-Ethoxyethoxy)-1,1,2,3,3,3-hexafluoropropane-2-sulfonic acid
CID 89022299
Fluoromethane;1,1,2,2-tetrafluoro-2-(fluoromethoxy)ethanesulfonic acid;tetrafluoromethane;2,4,5-trifluoro-2,4-bis(fluoromethyl)-5-methyl-1,3-dioxolane
CID 161868002
2-[2-[1,1-Difluoropropoxy(difluoro)methoxy]-2,2-difluoroethoxy]ethyl trifluoromethanesulfonate
CID 164992454
1,1,2,2-Tetrafluoro-4-[(2-methyl-1,3-dioxolan-2-yl)methoxy]butane-1-sulfonic acid
CID 176875306
1,1-Difluoro-2-(methoxymethoxy)ethanesulfonic acid
CID 149973453

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid?
The IUPAC name of 1,1-diethoxy-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid (CID 87946457) is 1,1-diethoxy-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid.
What is the SMILES notation for 1,1-diethoxy-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid?
The canonical SMILES for 1,1-diethoxy-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid is CCOC(COC(F)(F)C(F)(F)F)(OCC)S(=O)(=O)O.
What is the InChIKey of 1,1-diethoxy-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid?
The InChIKey is KIYPWIRUKSZYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F5O6S/c1-3-17-6(18-4-2,20(14,15)16)5-19-8(12,13)7(9,10)11/h3-5H2,1-2H3,(H,14,15,16).
What are the key properties of 1,1-diethoxy-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid?
1,1-diethoxy-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid has a molecular weight of 332.24 g/mol, XLogP of 1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid is sourced from PubChem (CID 87946457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).