methyl 3-(4-methylphenyl)sulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate

C18H17F3O5S — CID 87565143

IUPACmethyl 3-(4-methylphenyl)sulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate
SMILESCOC(=O)CC(Cc1cc(F)c(F)cc1F)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17F3O5S/c1-11-3-5-14(6-4-11)27(23,24)26-13(9-18(22)25-2)7-12-8-16(20)17(21)10-15(12)19/h3-6,8,10,13H,7,9H2,1-2H3
InChIKeyNVGFQXHWNWWRCM-UHFFFAOYSA-N
MW402.39 g/mol
LogP3.29
Rot. Bonds7

About methyl 3-(4-methylphenyl)sulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate

methyl 3-(4-methylphenyl)sulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate (PubChem CID 87565143) has the molecular formula C18H17F3O5S and a molecular weight of 402.39 g/mol. Its IUPAC name is methyl 3-(4-methylphenyl)sulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(4-methylphenyl)sulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate
PubChem CID87565143
Molecular FormulaC18H17F3O5S
Molecular Weight402.39 g/mol
Exact Mass402.07
IUPAC Namemethyl 3-(4-methylphenyl)sulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate
SMILESCOC(=O)CC(Cc1cc(F)c(F)cc1F)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17F3O5S/c1-11-3-5-14(6-4-11)27(23,24)26-13(9-18(22)25-2)7-12-8-16(20)17(21)10-15(12)19/h3-6,8,10,13H,7,9H2,1-2H3
InChIKeyNVGFQXHWNWWRCM-UHFFFAOYSA-N
XLogP3.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylphenyl)sulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate?
The IUPAC name of methyl 3-(4-methylphenyl)sulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate (CID 87565143) is methyl 3-(4-methylphenyl)sulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate.
What is the SMILES notation for methyl 3-(4-methylphenyl)sulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate?
The canonical SMILES for methyl 3-(4-methylphenyl)sulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate is COC(=O)CC(Cc1cc(F)c(F)cc1F)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-(4-methylphenyl)sulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate?
The InChIKey is NVGFQXHWNWWRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O5S/c1-11-3-5-14(6-4-11)27(23,24)26-13(9-18(22)25-2)7-12-8-16(20)17(21)10-15(12)19/h3-6,8,10,13H,7,9H2,1-2H3.
What are the key properties of methyl 3-(4-methylphenyl)sulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate?
methyl 3-(4-methylphenyl)sulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate has a molecular weight of 402.39 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylphenyl)sulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate is sourced from PubChem (CID 87565143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).