4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate

C18H8F8O6S — CID 141254562

IUPAC4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)OCC#CCOS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1F
InChIInChI=1S/C18H8F8O6S/c1-30-16-9(20)7(6-8(19)10(16)21)18(27)31-4-2-3-5-32-33(28,29)17-14(25)12(23)11(22)13(24)15(17)26/h6H,4-5H2,1H3
InChIKeyZYNRDALGPYNTQZ-UHFFFAOYSA-N
MW504.31 g/mol
LogP3.37
Rot. Bonds6

About 4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate

4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 141254562) has the molecular formula C18H8F8O6S and a molecular weight of 504.31 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Name4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID141254562
Molecular FormulaC18H8F8O6S
Molecular Weight504.31 g/mol
Exact Mass503.99
IUPAC Name4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)OCC#CCOS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1F
InChIInChI=1S/C18H8F8O6S/c1-30-16-9(20)7(6-8(19)10(16)21)18(27)31-4-2-3-5-32-33(28,29)17-14(25)12(23)11(22)13(24)15(17)26/h6H,4-5H2,1H3
InChIKeyZYNRDALGPYNTQZ-UHFFFAOYSA-N
XLogP3.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate with MolForge

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Related Compounds

Benzoic acid, 2,4,5-trifluoro-3-methoxy-, ethyl ester
CID 2774387
3-Methoxy-2,4,5-trifluorobenzoic acid, propyl ester
CID 87442431
3-Methoxybenzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91715324
2,4,5-Trifluoro-3-methoxybenzoic acid, cyclohexylmethyl ester
CID 91730314
2,4,5-Trifluoro-3-methoxybenzoic acid, cyclohexyl ester
CID 91730395
3-Methoxy-2,4,5-trifluorobenzoic acid, butyl ester
CID 91733850
3-Methoxy-2,4,5-trifluorobenzoic acid, pentyl ester
CID 91733851
Prop-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate
CID 25028400
1,5-Pentanediol, O,O'-di(3-methoxy-2,4,5-trifluorobenzoyl)-
CID 91730298
Methyl 2,4,5-trifluoro-3-(trifluoromethylsulfonyloxy)benzoate
CID 15017664
Propan-2-yl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate
CID 18434504
Ethyl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate
CID 18434511

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of 4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate (CID 141254562) is 4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for 4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for 4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate is COc1c(F)c(F)cc(C(=O)OCC#CCOS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1F.
What is the InChIKey of 4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is ZYNRDALGPYNTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F8O6S/c1-30-16-9(20)7(6-8(19)10(16)21)18(27)31-4-2-3-5-32-33(28,29)17-14(25)12(23)11(22)13(24)15(17)26/h6H,4-5H2,1H3.
What are the key properties of 4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate?
4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 504.31 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 141254562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).