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

C16H8F8O6S — CID 141254572

IUPAC2-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyethyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)OCCOS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1F
InChIInChI=1S/C16H8F8O6S/c1-28-14-7(18)5(4-6(17)8(14)19)16(25)29-2-3-30-31(26,27)15-12(23)10(21)9(20)11(22)13(15)24/h4H,2-3H2,1H3
InChIKeyUKBABMIPXIPUOW-UHFFFAOYSA-N
MW480.29 g/mol
LogP3.37
Rot. Bonds7

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

2-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyethyl 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 141254572) has the molecular formula C16H8F8O6S and a molecular weight of 480.29 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyethyl 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyethyl 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID141254572
Molecular FormulaC16H8F8O6S
Molecular Weight480.29 g/mol
Exact Mass479.99
IUPAC Name2-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyethyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)OCCOS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1F
InChIInChI=1S/C16H8F8O6S/c1-28-14-7(18)5(4-6(17)8(14)19)16(25)29-2-3-30-31(26,27)15-12(23)10(21)9(20)11(22)13(15)24/h4H,2-3H2,1H3
InChIKeyUKBABMIPXIPUOW-UHFFFAOYSA-N
XLogP3.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.29
LogP ≤ 53.37
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-methoxy-4-[(phenylsulfonyl)oxy]benzoate
CID 1732090
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
3-Methoxy-2,4,5-trifluorobenzoic acid, 2-methoxyethyl ester
CID 91730297
1,5-Pentanediol, O,O'-di(3-methoxy-2,4,5-trifluorobenzoyl)-
CID 91730298
3-Methoxy-2,4,5-trifluorobenzoic acid, 2-ethoxyethyl ester
CID 91730303
Methyl 2,4,5-trifluoro-3-(trifluoromethylsulfonyloxy)benzoate
CID 15017664

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyethyl 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyethyl 2,4,5-trifluoro-3-methoxybenzoate (CID 141254572) is 2-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyethyl 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for 2-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyethyl 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for 2-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyethyl 2,4,5-trifluoro-3-methoxybenzoate is COc1c(F)c(F)cc(C(=O)OCCOS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1F.
What is the InChIKey of 2-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyethyl 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is UKBABMIPXIPUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F8O6S/c1-28-14-7(18)5(4-6(17)8(14)19)16(25)29-2-3-30-31(26,27)15-12(23)10(21)9(20)11(22)13(15)24/h4H,2-3H2,1H3.
What are the key properties of 2-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyethyl 2,4,5-trifluoro-3-methoxybenzoate?
2-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyethyl 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 480.29 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyethyl 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 141254572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).