fluoromethane;methanol;methyl 2-[3-(1,2,2,3,3,4,4-heptafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]-3-methylbutanoate

C15H21F8NO5S — CID 168903651

IUPACfluoromethane;methanol;methyl 2-[3-(1,2,2,3,3,4,4-heptafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCF.CO.COC(=O)C(c1cc(OSC(F)C(F)(F)C(F)(F)C(F)F)no1)C(C)C
InChIInChI=1S/C13H14F7NO4S.CH3F.CH4O/c1-5(2)8(9(22)23-3)6-4-7(21-24-6)25-26-11(16)13(19,20)12(17,18)10(14)15;2*1-2/h4-5,8,10-11H,1-3H3;1H3;2H,1H3
InChIKeyHXNFFHNCUYQXRA-UHFFFAOYSA-N
MW479.39 g/mol
LogP4.64
Rot. Bonds9

About fluoromethane;methanol;methyl 2-[3-(1,2,2,3,3,4,4-heptafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]-3-methylbutanoate

fluoromethane;methanol;methyl 2-[3-(1,2,2,3,3,4,4-heptafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 168903651) has the molecular formula C15H21F8NO5S and a molecular weight of 479.39 g/mol. Its IUPAC name is fluoromethane;methanol;methyl 2-[3-(1,2,2,3,3,4,4-heptafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

Compound Namefluoromethane;methanol;methyl 2-[3-(1,2,2,3,3,4,4-heptafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]-3-methylbutanoate
PubChem CID168903651
Molecular FormulaC15H21F8NO5S
Molecular Weight479.39 g/mol
Exact Mass479.10
IUPAC Namefluoromethane;methanol;methyl 2-[3-(1,2,2,3,3,4,4-heptafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCF.CO.COC(=O)C(c1cc(OSC(F)C(F)(F)C(F)(F)C(F)F)no1)C(C)C
InChIInChI=1S/C13H14F7NO4S.CH3F.CH4O/c1-5(2)8(9(22)23-3)6-4-7(21-24-6)25-26-11(16)13(19,20)12(17,18)10(14)15;2*1-2/h4-5,8,10-11H,1-3H3;1H3;2H,1H3
InChIKeyHXNFFHNCUYQXRA-UHFFFAOYSA-N
XLogP4.64
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze fluoromethane;methanol;methyl 2-[3-(1,2,2,3,3,4,4-heptafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of fluoromethane;methanol;methyl 2-[3-(1,2,2,3,3,4,4-heptafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]-3-methylbutanoate?
The IUPAC name of fluoromethane;methanol;methyl 2-[3-(1,2,2,3,3,4,4-heptafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]-3-methylbutanoate (CID 168903651) is fluoromethane;methanol;methyl 2-[3-(1,2,2,3,3,4,4-heptafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]-3-methylbutanoate.
What is the SMILES notation for fluoromethane;methanol;methyl 2-[3-(1,2,2,3,3,4,4-heptafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]-3-methylbutanoate?
The canonical SMILES for fluoromethane;methanol;methyl 2-[3-(1,2,2,3,3,4,4-heptafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]-3-methylbutanoate is CF.CO.COC(=O)C(c1cc(OSC(F)C(F)(F)C(F)(F)C(F)F)no1)C(C)C.
What is the InChIKey of fluoromethane;methanol;methyl 2-[3-(1,2,2,3,3,4,4-heptafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]-3-methylbutanoate?
The InChIKey is HXNFFHNCUYQXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F7NO4S.CH3F.CH4O/c1-5(2)8(9(22)23-3)6-4-7(21-24-6)25-26-11(16)13(19,20)12(17,18)10(14)15;2*1-2/h4-5,8,10-11H,1-3H3;1H3;2H,1H3.
What are the key properties of fluoromethane;methanol;methyl 2-[3-(1,2,2,3,3,4,4-heptafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]-3-methylbutanoate?
fluoromethane;methanol;methyl 2-[3-(1,2,2,3,3,4,4-heptafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 479.39 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethane;methanol;methyl 2-[3-(1,2,2,3,3,4,4-heptafluorobutylsulfanyloxy)-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 168903651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).