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

C13H7F5O3S — CID 639958

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C13H7F5O3S/c1-6-2-4-7(5-3-6)22(19,20)21-13-11(17)9(15)8(14)10(16)12(13)18/h2-5H,1H3
InChIKeyIMTDUXYMXVJZPD-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.46
Rot. Bonds3

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

(2,3,4,5,6-pentafluorophenyl) 4-methylbenzenesulfonate (PubChem CID 639958) has the molecular formula C13H7F5O3S and a molecular weight of 338.25 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-methylbenzenesulfonate
PubChem CID639958
Molecular FormulaC13H7F5O3S
Molecular Weight338.25 g/mol
Exact Mass338.00
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C13H7F5O3S/c1-6-2-4-7(5-3-6)22(19,20)21-13-11(17)9(15)8(14)10(16)12(13)18/h2-5H,1H3
InChIKeyIMTDUXYMXVJZPD-UHFFFAOYSA-N
XLogP3.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.46
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 (2,3,4,5,6-pentafluorophenyl) 4-methylbenzenesulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-methylbenzenesulfonate (CID 639958) is (2,3,4,5,6-pentafluorophenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-methylbenzenesulfonate?
The InChIKey is IMTDUXYMXVJZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F5O3S/c1-6-2-4-7(5-3-6)22(19,20)21-13-11(17)9(15)8(14)10(16)12(13)18/h2-5H,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-methylbenzenesulfonate?
(2,3,4,5,6-pentafluorophenyl) 4-methylbenzenesulfonate has a molecular weight of 338.25 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 639958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).