methyl 5,5,6,6,7,7,7-heptafluoro-2-(4,4,5,5,5-pentafluoropentan-2-ylsulfonyl)heptanoate

C13H14F12O4S — CID 142695530

IUPACmethyl 5,5,6,6,7,7,7-heptafluoro-2-(4,4,5,5,5-pentafluoropentan-2-ylsulfonyl)heptanoate
SMILESCOC(=O)C(CCC(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(C)CC(F)(F)C(F)(F)F
InChIInChI=1S/C13H14F12O4S/c1-6(5-10(16,17)12(20,21)22)30(27,28)7(8(26)29-2)3-4-9(14,15)11(18,19)13(23,24)25/h6-7H,3-5H2,1-2H3
InChIKeyVMCMPVHIPFVDOX-UHFFFAOYSA-N
MW494.29 g/mol
LogP4.53
Rot. Bonds9

About methyl 5,5,6,6,7,7,7-heptafluoro-2-(4,4,5,5,5-pentafluoropentan-2-ylsulfonyl)heptanoate

methyl 5,5,6,6,7,7,7-heptafluoro-2-(4,4,5,5,5-pentafluoropentan-2-ylsulfonyl)heptanoate (PubChem CID 142695530) has the molecular formula C13H14F12O4S and a molecular weight of 494.29 g/mol. Its IUPAC name is methyl 5,5,6,6,7,7,7-heptafluoro-2-(4,4,5,5,5-pentafluoropentan-2-ylsulfonyl)heptanoate.

Molecular Properties

Compound Namemethyl 5,5,6,6,7,7,7-heptafluoro-2-(4,4,5,5,5-pentafluoropentan-2-ylsulfonyl)heptanoate
PubChem CID142695530
Molecular FormulaC13H14F12O4S
Molecular Weight494.29 g/mol
Exact Mass494.04
IUPAC Namemethyl 5,5,6,6,7,7,7-heptafluoro-2-(4,4,5,5,5-pentafluoropentan-2-ylsulfonyl)heptanoate
SMILESCOC(=O)C(CCC(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(C)CC(F)(F)C(F)(F)F
InChIInChI=1S/C13H14F12O4S/c1-6(5-10(16,17)12(20,21)22)30(27,28)7(8(26)29-2)3-4-9(14,15)11(18,19)13(23,24)25/h6-7H,3-5H2,1-2H3
InChIKeyVMCMPVHIPFVDOX-UHFFFAOYSA-N
XLogP4.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.29
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5,5,6,6,7,7,7-heptafluoro-2-(4,4,5,5,5-pentafluoropentan-2-ylsulfonyl)heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5,5,6,6,7,7,7-heptafluoro-2-(4,4,5,5,5-pentafluoropentan-2-ylsulfonyl)heptanoate?
The IUPAC name of methyl 5,5,6,6,7,7,7-heptafluoro-2-(4,4,5,5,5-pentafluoropentan-2-ylsulfonyl)heptanoate (CID 142695530) is methyl 5,5,6,6,7,7,7-heptafluoro-2-(4,4,5,5,5-pentafluoropentan-2-ylsulfonyl)heptanoate.
What is the SMILES notation for methyl 5,5,6,6,7,7,7-heptafluoro-2-(4,4,5,5,5-pentafluoropentan-2-ylsulfonyl)heptanoate?
The canonical SMILES for methyl 5,5,6,6,7,7,7-heptafluoro-2-(4,4,5,5,5-pentafluoropentan-2-ylsulfonyl)heptanoate is COC(=O)C(CCC(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(C)CC(F)(F)C(F)(F)F.
What is the InChIKey of methyl 5,5,6,6,7,7,7-heptafluoro-2-(4,4,5,5,5-pentafluoropentan-2-ylsulfonyl)heptanoate?
The InChIKey is VMCMPVHIPFVDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F12O4S/c1-6(5-10(16,17)12(20,21)22)30(27,28)7(8(26)29-2)3-4-9(14,15)11(18,19)13(23,24)25/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 5,5,6,6,7,7,7-heptafluoro-2-(4,4,5,5,5-pentafluoropentan-2-ylsulfonyl)heptanoate?
methyl 5,5,6,6,7,7,7-heptafluoro-2-(4,4,5,5,5-pentafluoropentan-2-ylsulfonyl)heptanoate has a molecular weight of 494.29 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5,6,6,7,7,7-heptafluoro-2-(4,4,5,5,5-pentafluoropentan-2-ylsulfonyl)heptanoate is sourced from PubChem (CID 142695530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).