difluoromethane;fluoroethane;fluoromethane;methane;methyl 1,1,2,2,3,3,4,4-octafluoro-4-(2-fluoroethoxy)butane-1-sulfonate;molecular fluorine

C13H25F15O4S — CID 158503344

IUPACdifluoromethane;fluoroethane;fluoromethane;methane;methyl 1,1,2,2,3,3,4,4-octafluoro-4-(2-fluoroethoxy)butane-1-sulfonate;molecular fluorine
SMILESC.C.CCF.CF.COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OCCF.FCF.FF
InChIInChI=1S/C7H7F9O4S.C2H5F.CH2F2.CH3F.2CH4.F2/c1-19-21(17,18)7(15,16)5(11,12)4(9,10)6(13,14)20-3-2-8;1-2-3;2-1-3;1-2;;;1-2/h2-3H2,1H3;2H2,1H3;1H2;1H3;2*1H4;
InChIKeyHKEBNFHFKRRBNF-UHFFFAOYSA-N
MW562.38 g/mol
LogP6.96
Rot. Bonds8

About difluoromethane;fluoroethane;fluoromethane;methane;methyl 1,1,2,2,3,3,4,4-octafluoro-4-(2-fluoroethoxy)butane-1-sulfonate;molecular fluorine

difluoromethane;fluoroethane;fluoromethane;methane;methyl 1,1,2,2,3,3,4,4-octafluoro-4-(2-fluoroethoxy)butane-1-sulfonate;molecular fluorine (PubChem CID 158503344) has the molecular formula C13H25F15O4S and a molecular weight of 562.38 g/mol. Its IUPAC name is difluoromethane;fluoroethane;fluoromethane;methane;methyl 1,1,2,2,3,3,4,4-octafluoro-4-(2-fluoroethoxy)butane-1-sulfonate;molecular fluorine.

Molecular Properties

Compound Namedifluoromethane;fluoroethane;fluoromethane;methane;methyl 1,1,2,2,3,3,4,4-octafluoro-4-(2-fluoroethoxy)butane-1-sulfonate;molecular fluorine
PubChem CID158503344
Molecular FormulaC13H25F15O4S
Molecular Weight562.38 g/mol
Exact Mass562.12
IUPAC Namedifluoromethane;fluoroethane;fluoromethane;methane;methyl 1,1,2,2,3,3,4,4-octafluoro-4-(2-fluoroethoxy)butane-1-sulfonate;molecular fluorine
SMILESC.C.CCF.CF.COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OCCF.FCF.FF
InChIInChI=1S/C7H7F9O4S.C2H5F.CH2F2.CH3F.2CH4.F2/c1-19-21(17,18)7(15,16)5(11,12)4(9,10)6(13,14)20-3-2-8;1-2-3;2-1-3;1-2;;;1-2/h2-3H2,1H3;2H2,1H3;1H2;1H3;2*1H4;
InChIKeyHKEBNFHFKRRBNF-UHFFFAOYSA-N
XLogP6.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.38
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of difluoromethane;fluoroethane;fluoromethane;methane;methyl 1,1,2,2,3,3,4,4-octafluoro-4-(2-fluoroethoxy)butane-1-sulfonate;molecular fluorine?
The IUPAC name of difluoromethane;fluoroethane;fluoromethane;methane;methyl 1,1,2,2,3,3,4,4-octafluoro-4-(2-fluoroethoxy)butane-1-sulfonate;molecular fluorine (CID 158503344) is difluoromethane;fluoroethane;fluoromethane;methane;methyl 1,1,2,2,3,3,4,4-octafluoro-4-(2-fluoroethoxy)butane-1-sulfonate;molecular fluorine.
What is the SMILES notation for difluoromethane;fluoroethane;fluoromethane;methane;methyl 1,1,2,2,3,3,4,4-octafluoro-4-(2-fluoroethoxy)butane-1-sulfonate;molecular fluorine?
The canonical SMILES for difluoromethane;fluoroethane;fluoromethane;methane;methyl 1,1,2,2,3,3,4,4-octafluoro-4-(2-fluoroethoxy)butane-1-sulfonate;molecular fluorine is C.C.CCF.CF.COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OCCF.FCF.FF.
What is the InChIKey of difluoromethane;fluoroethane;fluoromethane;methane;methyl 1,1,2,2,3,3,4,4-octafluoro-4-(2-fluoroethoxy)butane-1-sulfonate;molecular fluorine?
The InChIKey is HKEBNFHFKRRBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F9O4S.C2H5F.CH2F2.CH3F.2CH4.F2/c1-19-21(17,18)7(15,16)5(11,12)4(9,10)6(13,14)20-3-2-8;1-2-3;2-1-3;1-2;;;1-2/h2-3H2,1H3;2H2,1H3;1H2;1H3;2*1H4;.
What are the key properties of difluoromethane;fluoroethane;fluoromethane;methane;methyl 1,1,2,2,3,3,4,4-octafluoro-4-(2-fluoroethoxy)butane-1-sulfonate;molecular fluorine?
difluoromethane;fluoroethane;fluoromethane;methane;methyl 1,1,2,2,3,3,4,4-octafluoro-4-(2-fluoroethoxy)butane-1-sulfonate;molecular fluorine has a molecular weight of 562.38 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethane;fluoroethane;fluoromethane;methane;methyl 1,1,2,2,3,3,4,4-octafluoro-4-(2-fluoroethoxy)butane-1-sulfonate;molecular fluorine is sourced from PubChem (CID 158503344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).