4-methylsulfonyloxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate

C14H13F3O6S — CID 141254579

IUPAC4-methylsulfonyloxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate
SMILESCCOc1c(F)c(F)cc(C(=O)OCC#CCOS(C)(=O)=O)c1F
InChIInChI=1S/C14H13F3O6S/c1-3-21-13-11(16)9(8-10(15)12(13)17)14(18)22-6-4-5-7-23-24(2,19)20/h8H,3,6-7H2,1-2H3
InChIKeyYOPZUNPHXDUYSC-UHFFFAOYSA-N
MW366.31 g/mol
LogP1.64
Rot. Bonds6

About 4-methylsulfonyloxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate

4-methylsulfonyloxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate (PubChem CID 141254579) has the molecular formula C14H13F3O6S and a molecular weight of 366.31 g/mol. Its IUPAC name is 4-methylsulfonyloxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate.

Molecular Properties

Compound Name4-methylsulfonyloxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate
PubChem CID141254579
Molecular FormulaC14H13F3O6S
Molecular Weight366.31 g/mol
Exact Mass366.04
IUPAC Name4-methylsulfonyloxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate
SMILESCCOc1c(F)c(F)cc(C(=O)OCC#CCOS(C)(=O)=O)c1F
InChIInChI=1S/C14H13F3O6S/c1-3-21-13-11(16)9(8-10(15)12(13)17)14(18)22-6-4-5-7-23-24(2,19)20/h8H,3,6-7H2,1-2H3
InChIKeyYOPZUNPHXDUYSC-UHFFFAOYSA-N
XLogP1.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate
CID 87347461
4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate
CID 87347665
3-ethoxy-2,4,5-trifluorobenzoic acid
CID 10632694
2-hydroxyethyl 2,4,5-trifluoro-3-methoxybenzoate;methanesulfonic acid
CID 87347353
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
prop-2-ynyl 2,4,5-trifluoro-3-(hydroxymethyl)benzoate
CID 88858203
propyl 2,3,4,5-tetrafluorobenzoate
CID 78968858
2,4,5-trifluoro-3-(fluoromethoxy)benzamide
CID 86588500
ethyl 2,3,5-trifluoro-4-hydroxybenzoate
CID 46311393
methyl 2-ethoxy-3-fluoro-5-fluorosulfonylbenzoate
CID 165460206
ethyl 5-ethoxy-2,3-difluoro-4-iodobenzoate
CID 121456257
ethyl 3-ethoxy-2-fluoro-5-hydroxy-4-phenylbenzoate
CID 90423909

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyloxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate?
The IUPAC name of 4-methylsulfonyloxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate (CID 141254579) is 4-methylsulfonyloxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate.
What is the SMILES notation for 4-methylsulfonyloxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate?
The canonical SMILES for 4-methylsulfonyloxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate is CCOc1c(F)c(F)cc(C(=O)OCC#CCOS(C)(=O)=O)c1F.
What is the InChIKey of 4-methylsulfonyloxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate?
The InChIKey is YOPZUNPHXDUYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O6S/c1-3-21-13-11(16)9(8-10(15)12(13)17)14(18)22-6-4-5-7-23-24(2,19)20/h8H,3,6-7H2,1-2H3.
What are the key properties of 4-methylsulfonyloxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate?
4-methylsulfonyloxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate has a molecular weight of 366.31 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyloxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate is sourced from PubChem (CID 141254579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).