ethyl 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate

C12H16F8O4S2 — CID 87315492

IUPACethyl 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate
SMILESCCOC(=O)C(C)(CCSC(F)(F)F)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F8O4S2/c1-3-24-8(21)9(2,4-6-25-12(18,19)20)26(22,23)7-5-10(13,14)11(15,16)17/h3-7H2,1-2H3
InChIKeyBVVAUZKGOUKDPF-UHFFFAOYSA-N
MW440.37 g/mol
LogP3.95
Rot. Bonds9

About ethyl 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate

ethyl 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate (PubChem CID 87315492) has the molecular formula C12H16F8O4S2 and a molecular weight of 440.37 g/mol. Its IUPAC name is ethyl 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate
PubChem CID87315492
Molecular FormulaC12H16F8O4S2
Molecular Weight440.37 g/mol
Exact Mass440.04
IUPAC Nameethyl 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate
SMILESCCOC(=O)C(C)(CCSC(F)(F)F)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F8O4S2/c1-3-24-8(21)9(2,4-6-25-12(18,19)20)26(22,23)7-5-10(13,14)11(15,16)17/h3-7H2,1-2H3
InChIKeyBVVAUZKGOUKDPF-UHFFFAOYSA-N
XLogP3.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate?
The IUPAC name of ethyl 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate (CID 87315492) is ethyl 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate.
What is the SMILES notation for ethyl 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate?
The canonical SMILES for ethyl 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate is CCOC(=O)C(C)(CCSC(F)(F)F)S(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate?
The InChIKey is BVVAUZKGOUKDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F8O4S2/c1-3-24-8(21)9(2,4-6-25-12(18,19)20)26(22,23)7-5-10(13,14)11(15,16)17/h3-7H2,1-2H3.
What are the key properties of ethyl 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate?
ethyl 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate has a molecular weight of 440.37 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate is sourced from PubChem (CID 87315492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).