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

C18H12F8O6S — CID 141254558

IUPAC4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybutyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)OCCCCOS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1F
InChIInChI=1S/C18H12F8O6S/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,2-5H2,1H3
InChIKeyQBYPUVADGLDCTA-UHFFFAOYSA-N
MW508.34 g/mol
LogP4.15
Rot. Bonds9

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

4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybutyl 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 141254558) has the molecular formula C18H12F8O6S and a molecular weight of 508.34 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybutyl 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Name4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybutyl 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID141254558
Molecular FormulaC18H12F8O6S
Molecular Weight508.34 g/mol
Exact Mass508.02
IUPAC Name4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybutyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)OCCCCOS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1F
InChIInChI=1S/C18H12F8O6S/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,2-5H2,1H3
InChIKeyQBYPUVADGLDCTA-UHFFFAOYSA-N
XLogP4.15
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.34
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-[(benzylsulfonyl)oxy]benzoate
CID 1772458
Benzoic acid, 2,4,5-trifluoro-3-methoxy-, ethyl ester
CID 2774387
3-Methoxy-2,4,5-trifluorobenzoic acid, propyl ester
CID 87442431
2,4,5-Trifluoro-3-methoxybenzoic acid, neopentyl ester
CID 91693629
3-Methoxybenzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91715324
3-Methoxybenzoic acid, 2,6-difluoro-alpha-methylbenzyl ester
CID 91717261
3-Methoxy-2,4,5-trifluorobenzoic acid, 3-methylbutyl-2 ester
CID 91730300
2,4,5-Trifluoro-3-methoxybenzoic acid, 2-ethylhexyl ester
CID 91730301
2,4,5-Trifluoro-3-methoxybenzoic acid, cyclohexylmethyl ester
CID 91730314
3-Methoxy-2,4,5-trifluorobenzoic acid, pentafluorophenyl ester
CID 91730337
2,4,5-Trifluoro-3-methoxybenzoic acid, 4-tridecyl ester
CID 91730356
2,4,5-Trifluoro-3-methoxybenzoic acid, 5-tridecyl ester
CID 91730357

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybutyl 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of 4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybutyl 2,4,5-trifluoro-3-methoxybenzoate (CID 141254558) is 4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybutyl 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for 4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybutyl 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for 4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybutyl 2,4,5-trifluoro-3-methoxybenzoate is COc1c(F)c(F)cc(C(=O)OCCCCOS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1F.
What is the InChIKey of 4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybutyl 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is QBYPUVADGLDCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F8O6S/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,2-5H2,1H3.
What are the key properties of 4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybutyl 2,4,5-trifluoro-3-methoxybenzoate?
4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxybutyl 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 508.34 g/mol, XLogP of 4.15, 9 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)sulfonyloxybutyl 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 141254558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).