(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate

C15H9F5O5S — CID 137375214

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate
SMILESCc1ccc(S(=O)(=O)OCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C15H9F5O5S/c1-7-2-4-8(5-3-7)26(22,23)24-6-9(21)25-15-13(19)11(17)10(16)12(18)14(15)20/h2-5H,6H2,1H3
InChIKeyNBDBTUFOXPNEBS-UHFFFAOYSA-N
MW396.29 g/mol
LogP3.00
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate

(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate (PubChem CID 137375214) has the molecular formula C15H9F5O5S and a molecular weight of 396.29 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate
PubChem CID137375214
Molecular FormulaC15H9F5O5S
Molecular Weight396.29 g/mol
Exact Mass396.01
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate
SMILESCc1ccc(S(=O)(=O)OCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C15H9F5O5S/c1-7-2-4-8(5-3-7)26(22,23)24-6-9(21)25-15-13(19)11(17)10(16)12(18)14(15)20/h2-5H,6H2,1H3
InChIKeyNBDBTUFOXPNEBS-UHFFFAOYSA-N
XLogP3.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 88550534
(3-chloro-2-oxopropyl) 4-methylbenzenesulfonate
CID 15642852
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
CID 139248913
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
[3-chloro-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enyl] 4-methylbenzenesulfonate
CID 85346417
(3-methyl-2-oxohexyl) 4-methylbenzenesulfonate
CID 12821620
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
[(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate
CID 25240668
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate (CID 137375214) is (2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate is Cc1ccc(S(=O)(=O)OCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate?
The InChIKey is NBDBTUFOXPNEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5O5S/c1-7-2-4-8(5-3-7)26(22,23)24-6-9(21)25-15-13(19)11(17)10(16)12(18)14(15)20/h2-5H,6H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate?
(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate has a molecular weight of 396.29 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate is sourced from PubChem (CID 137375214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).