1,1,2,2-tetrafluoro-5-(oxiran-2-ylmethoxy)pentane-1-sulfonic acid

C8H12F4O5S — CID 164777532

IUPAC1,1,2,2-tetrafluoro-5-(oxiran-2-ylmethoxy)pentane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)CCCOCC1CO1
InChIInChI=1S/C8H12F4O5S/c9-7(10,8(11,12)18(13,14)15)2-1-3-16-4-6-5-17-6/h6H,1-5H2,(H,13,14,15)
InChIKeyXRCAAVLXYOYTDL-UHFFFAOYSA-N
MW296.24 g/mol
LogP1.30
Rot. Bonds8

About 1,1,2,2-tetrafluoro-5-(oxiran-2-ylmethoxy)pentane-1-sulfonic acid

1,1,2,2-tetrafluoro-5-(oxiran-2-ylmethoxy)pentane-1-sulfonic acid (PubChem CID 164777532) has the molecular formula C8H12F4O5S and a molecular weight of 296.24 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-5-(oxiran-2-ylmethoxy)pentane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-5-(oxiran-2-ylmethoxy)pentane-1-sulfonic acid
PubChem CID164777532
Molecular FormulaC8H12F4O5S
Molecular Weight296.24 g/mol
Exact Mass296.03
IUPAC Name1,1,2,2-tetrafluoro-5-(oxiran-2-ylmethoxy)pentane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)CCCOCC1CO1
InChIInChI=1S/C8H12F4O5S/c9-7(10,8(11,12)18(13,14)15)2-1-3-16-4-6-5-17-6/h6H,1-5H2,(H,13,14,15)
InChIKeyXRCAAVLXYOYTDL-UHFFFAOYSA-N
XLogP1.30
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4,4,5,5,5-pentafluoropentoxymethyl)oxirane
CID 98041590
1,1,2,2-tetrafluoro-2-(oxiran-2-ylmethoxy)ethanesulfonic acid
CID 22568726
2-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-pentacosafluorooctadecoxymethyl)oxirane
CID 14877773
3-[2-(oxiran-2-ylmethoxy)ethoxy]propylsulfonyl-(trifluoromethylsulfonyl)azanide
CID 164777413
2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane
CID 130476685
2-[18-(oxiran-2-ylmethoxy)octadecoxymethyl]oxirane
CID 172718038
2-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxymethyl]oxirane
CID 130476668
2-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)ethanesulfonamide
CID 164777576
2-[[9-(oxiran-2-ylmethoxy)-5,5-bis[4-(oxiran-2-ylmethoxy)butyl]nonoxy]methyl]oxirane
CID 150577624
trimethoxy-[3-(oxiran-2-ylmethoxy)propyl]-λ4-sulfane
CID 144672879
(2R)-2-(3-methoxypropoxymethyl)oxirane
CID 130493223
2-(4-methoxybutoxymethyl)oxirane
CID 58151519

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-5-(oxiran-2-ylmethoxy)pentane-1-sulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-5-(oxiran-2-ylmethoxy)pentane-1-sulfonic acid (CID 164777532) is 1,1,2,2-tetrafluoro-5-(oxiran-2-ylmethoxy)pentane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-5-(oxiran-2-ylmethoxy)pentane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-5-(oxiran-2-ylmethoxy)pentane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)CCCOCC1CO1.
What is the InChIKey of 1,1,2,2-tetrafluoro-5-(oxiran-2-ylmethoxy)pentane-1-sulfonic acid?
The InChIKey is XRCAAVLXYOYTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F4O5S/c9-7(10,8(11,12)18(13,14)15)2-1-3-16-4-6-5-17-6/h6H,1-5H2,(H,13,14,15).
What are the key properties of 1,1,2,2-tetrafluoro-5-(oxiran-2-ylmethoxy)pentane-1-sulfonic acid?
1,1,2,2-tetrafluoro-5-(oxiran-2-ylmethoxy)pentane-1-sulfonic acid has a molecular weight of 296.24 g/mol, XLogP of 1.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-5-(oxiran-2-ylmethoxy)pentane-1-sulfonic acid is sourced from PubChem (CID 164777532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).