methyl 5-[2,5-dimethyl-4-(trifluoromethylsulfinyl)phenoxy]-2,2-dimethylpentanoate

C17H23F3O4S — CID 171487114

IUPACmethyl 5-[2,5-dimethyl-4-(trifluoromethylsulfinyl)phenoxy]-2,2-dimethylpentanoate
SMILESCOC(=O)C(C)(C)CCCOc1cc(C)c(S(=O)C(F)(F)F)cc1C
InChIInChI=1S/C17H23F3O4S/c1-11-10-14(25(22)17(18,19)20)12(2)9-13(11)24-8-6-7-16(3,4)15(21)23-5/h9-10H,6-8H2,1-5H3
InChIKeyMMPJDNVPAOLASF-UHFFFAOYSA-N
MW380.43 g/mol
LogP4.29
Rot. Bonds7

About methyl 5-[2,5-dimethyl-4-(trifluoromethylsulfinyl)phenoxy]-2,2-dimethylpentanoate

methyl 5-[2,5-dimethyl-4-(trifluoromethylsulfinyl)phenoxy]-2,2-dimethylpentanoate (PubChem CID 171487114) has the molecular formula C17H23F3O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is methyl 5-[2,5-dimethyl-4-(trifluoromethylsulfinyl)phenoxy]-2,2-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 5-[2,5-dimethyl-4-(trifluoromethylsulfinyl)phenoxy]-2,2-dimethylpentanoate
PubChem CID171487114
Molecular FormulaC17H23F3O4S
Molecular Weight380.43 g/mol
Exact Mass380.13
IUPAC Namemethyl 5-[2,5-dimethyl-4-(trifluoromethylsulfinyl)phenoxy]-2,2-dimethylpentanoate
SMILESCOC(=O)C(C)(C)CCCOc1cc(C)c(S(=O)C(F)(F)F)cc1C
InChIInChI=1S/C17H23F3O4S/c1-11-10-14(25(22)17(18,19)20)12(2)9-13(11)24-8-6-7-16(3,4)15(21)23-5/h9-10H,6-8H2,1-5H3
InChIKeyMMPJDNVPAOLASF-UHFFFAOYSA-N
XLogP4.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2,5-dimethyl-4-(trifluoromethylsulfinyl)phenoxy]-2,2-dimethylpentanoate?
The IUPAC name of methyl 5-[2,5-dimethyl-4-(trifluoromethylsulfinyl)phenoxy]-2,2-dimethylpentanoate (CID 171487114) is methyl 5-[2,5-dimethyl-4-(trifluoromethylsulfinyl)phenoxy]-2,2-dimethylpentanoate.
What is the SMILES notation for methyl 5-[2,5-dimethyl-4-(trifluoromethylsulfinyl)phenoxy]-2,2-dimethylpentanoate?
The canonical SMILES for methyl 5-[2,5-dimethyl-4-(trifluoromethylsulfinyl)phenoxy]-2,2-dimethylpentanoate is COC(=O)C(C)(C)CCCOc1cc(C)c(S(=O)C(F)(F)F)cc1C.
What is the InChIKey of methyl 5-[2,5-dimethyl-4-(trifluoromethylsulfinyl)phenoxy]-2,2-dimethylpentanoate?
The InChIKey is MMPJDNVPAOLASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O4S/c1-11-10-14(25(22)17(18,19)20)12(2)9-13(11)24-8-6-7-16(3,4)15(21)23-5/h9-10H,6-8H2,1-5H3.
What are the key properties of methyl 5-[2,5-dimethyl-4-(trifluoromethylsulfinyl)phenoxy]-2,2-dimethylpentanoate?
methyl 5-[2,5-dimethyl-4-(trifluoromethylsulfinyl)phenoxy]-2,2-dimethylpentanoate has a molecular weight of 380.43 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2,5-dimethyl-4-(trifluoromethylsulfinyl)phenoxy]-2,2-dimethylpentanoate is sourced from PubChem (CID 171487114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).