1-(2,3,4,5,6-pentafluorophenyl)ethyl 4-methylbenzenesulfonate

C15H11F5O3S — CID 19995416

IUPAC1-(2,3,4,5,6-pentafluorophenyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C15H11F5O3S/c1-7-3-5-9(6-4-7)24(21,22)23-8(2)10-11(16)13(18)15(20)14(19)12(10)17/h3-6,8H,1-2H3
InChIKeyLCGQZLMSMOHIKL-UHFFFAOYSA-N
MW366.31 g/mol
LogP4.16
Rot. Bonds4

About 1-(2,3,4,5,6-pentafluorophenyl)ethyl 4-methylbenzenesulfonate

1-(2,3,4,5,6-pentafluorophenyl)ethyl 4-methylbenzenesulfonate (PubChem CID 19995416) has the molecular formula C15H11F5O3S and a molecular weight of 366.31 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)ethyl 4-methylbenzenesulfonate
PubChem CID19995416
Molecular FormulaC15H11F5O3S
Molecular Weight366.31 g/mol
Exact Mass366.03
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C15H11F5O3S/c1-7-3-5-9(6-4-7)24(21,22)23-8(2)10-11(16)13(18)15(20)14(19)12(10)17/h3-6,8H,1-2H3
InChIKeyLCGQZLMSMOHIKL-UHFFFAOYSA-N
XLogP4.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)ethyl 4-methylbenzenesulfonate (CID 19995416) is 1-(2,3,4,5,6-pentafluorophenyl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)ethyl 4-methylbenzenesulfonate?
The InChIKey is LCGQZLMSMOHIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5O3S/c1-7-3-5-9(6-4-7)24(21,22)23-8(2)10-11(16)13(18)15(20)14(19)12(10)17/h3-6,8H,1-2H3.
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)ethyl 4-methylbenzenesulfonate?
1-(2,3,4,5,6-pentafluorophenyl)ethyl 4-methylbenzenesulfonate has a molecular weight of 366.31 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluorophenyl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 19995416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).