2-[difluoro(1,2,2-trifluoroethenoxy)methyl]-1,1,2,3,3-pentafluoropropane-1,3-disulfonyl fluoride

C6F12O5S2 — CID 154980162

IUPAC2-[difluoro(1,2,2-trifluoroethenoxy)methyl]-1,1,2,3,3-pentafluoropropane-1,3-disulfonyl fluoride
SMILESO=S(=O)(F)C(F)(F)C(F)(C(F)(F)OC(F)=C(F)F)C(F)(F)S(=O)(=O)F
InChIInChI=1S/C6F12O5S2/c7-1(8)2(9)23-4(11,12)3(10,5(13,14)24(17,19)20)6(15,16)25(18,21)22
InChIKeySHHLKXAJIQJGGE-UHFFFAOYSA-N
MW444.17 g/mol
LogP3.12
Rot. Bonds7

About 2-[difluoro(1,2,2-trifluoroethenoxy)methyl]-1,1,2,3,3-pentafluoropropane-1,3-disulfonyl fluoride

2-[difluoro(1,2,2-trifluoroethenoxy)methyl]-1,1,2,3,3-pentafluoropropane-1,3-disulfonyl fluoride (PubChem CID 154980162) has the molecular formula C6F12O5S2 and a molecular weight of 444.17 g/mol. Its IUPAC name is 2-[difluoro(1,2,2-trifluoroethenoxy)methyl]-1,1,2,3,3-pentafluoropropane-1,3-disulfonyl fluoride.

Molecular Properties

Compound Name2-[difluoro(1,2,2-trifluoroethenoxy)methyl]-1,1,2,3,3-pentafluoropropane-1,3-disulfonyl fluoride
PubChem CID154980162
Molecular FormulaC6F12O5S2
Molecular Weight444.17 g/mol
Exact Mass443.90
IUPAC Name2-[difluoro(1,2,2-trifluoroethenoxy)methyl]-1,1,2,3,3-pentafluoropropane-1,3-disulfonyl fluoride
SMILESO=S(=O)(F)C(F)(F)C(F)(C(F)(F)OC(F)=C(F)F)C(F)(F)S(=O)(=O)F
InChIInChI=1S/C6F12O5S2/c7-1(8)2(9)23-4(11,12)3(10,5(13,14)24(17,19)20)6(15,16)25(18,21)22
InChIKeySHHLKXAJIQJGGE-UHFFFAOYSA-N
XLogP3.12
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.17
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro(1,2,2-trifluoroethenoxy)methyl]-1,1,2,3,3-pentafluoropropane-1,3-disulfonyl fluoride?
The IUPAC name of 2-[difluoro(1,2,2-trifluoroethenoxy)methyl]-1,1,2,3,3-pentafluoropropane-1,3-disulfonyl fluoride (CID 154980162) is 2-[difluoro(1,2,2-trifluoroethenoxy)methyl]-1,1,2,3,3-pentafluoropropane-1,3-disulfonyl fluoride.
What is the SMILES notation for 2-[difluoro(1,2,2-trifluoroethenoxy)methyl]-1,1,2,3,3-pentafluoropropane-1,3-disulfonyl fluoride?
The canonical SMILES for 2-[difluoro(1,2,2-trifluoroethenoxy)methyl]-1,1,2,3,3-pentafluoropropane-1,3-disulfonyl fluoride is O=S(=O)(F)C(F)(F)C(F)(C(F)(F)OC(F)=C(F)F)C(F)(F)S(=O)(=O)F.
What is the InChIKey of 2-[difluoro(1,2,2-trifluoroethenoxy)methyl]-1,1,2,3,3-pentafluoropropane-1,3-disulfonyl fluoride?
The InChIKey is SHHLKXAJIQJGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6F12O5S2/c7-1(8)2(9)23-4(11,12)3(10,5(13,14)24(17,19)20)6(15,16)25(18,21)22.
What are the key properties of 2-[difluoro(1,2,2-trifluoroethenoxy)methyl]-1,1,2,3,3-pentafluoropropane-1,3-disulfonyl fluoride?
2-[difluoro(1,2,2-trifluoroethenoxy)methyl]-1,1,2,3,3-pentafluoropropane-1,3-disulfonyl fluoride has a molecular weight of 444.17 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro(1,2,2-trifluoroethenoxy)methyl]-1,1,2,3,3-pentafluoropropane-1,3-disulfonyl fluoride is sourced from PubChem (CID 154980162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).