2-[5-[(2-ethyloxiran-2-yl)methoxy]pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C12H20F2O7S — CID 164777408

IUPAC2-[5-[(2-ethyloxiran-2-yl)methoxy]pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCC1(COCCCCCOC(=O)C(F)(F)S(=O)(=O)O)CO1
InChIInChI=1S/C12H20F2O7S/c1-2-11(9-21-11)8-19-6-4-3-5-7-20-10(15)12(13,14)22(16,17)18/h2-9H2,1H3,(H,16,17,18)
InChIKeySERAVYSEDGAHGY-UHFFFAOYSA-N
MW346.35 g/mol
LogP1.38
Rot. Bonds11

About 2-[5-[(2-ethyloxiran-2-yl)methoxy]pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[5-[(2-ethyloxiran-2-yl)methoxy]pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 164777408) has the molecular formula C12H20F2O7S and a molecular weight of 346.35 g/mol. Its IUPAC name is 2-[5-[(2-ethyloxiran-2-yl)methoxy]pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[5-[(2-ethyloxiran-2-yl)methoxy]pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID164777408
Molecular FormulaC12H20F2O7S
Molecular Weight346.35 g/mol
Exact Mass346.09
IUPAC Name2-[5-[(2-ethyloxiran-2-yl)methoxy]pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCC1(COCCCCCOC(=O)C(F)(F)S(=O)(=O)O)CO1
InChIInChI=1S/C12H20F2O7S/c1-2-11(9-21-11)8-19-6-4-3-5-7-20-10(15)12(13,14)22(16,17)18/h2-9H2,1H3,(H,16,17,18)
InChIKeySERAVYSEDGAHGY-UHFFFAOYSA-N
XLogP1.38
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-ethyloxiran-2-yl)methoxy]pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[5-[(2-ethyloxiran-2-yl)methoxy]pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 164777408) is 2-[5-[(2-ethyloxiran-2-yl)methoxy]pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[5-[(2-ethyloxiran-2-yl)methoxy]pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[5-[(2-ethyloxiran-2-yl)methoxy]pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid is CCC1(COCCCCCOC(=O)C(F)(F)S(=O)(=O)O)CO1.
What is the InChIKey of 2-[5-[(2-ethyloxiran-2-yl)methoxy]pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is SERAVYSEDGAHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O7S/c1-2-11(9-21-11)8-19-6-4-3-5-7-20-10(15)12(13,14)22(16,17)18/h2-9H2,1H3,(H,16,17,18).
What are the key properties of 2-[5-[(2-ethyloxiran-2-yl)methoxy]pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[5-[(2-ethyloxiran-2-yl)methoxy]pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 346.35 g/mol, XLogP of 1.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-ethyloxiran-2-yl)methoxy]pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 164777408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).