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

C15H11F5O3S — CID 577239

IUPAC(2,3,4,5,6-pentafluorophenyl) 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)c(C)c1
InChIInChI=1S/C15H11F5O3S/c1-6-4-7(2)15(8(3)5-6)24(21,22)23-14-12(19)10(17)9(16)11(18)13(14)20/h4-5H,1-3H3
InChIKeyWHMSVBXYAVAYQY-UHFFFAOYSA-N
MW366.31 g/mol
LogP4.08
Rot. Bonds3

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

(2,3,4,5,6-pentafluorophenyl) 2,4,6-trimethylbenzenesulfonate (PubChem CID 577239) has the molecular formula C15H11F5O3S and a molecular weight of 366.31 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2,4,6-trimethylbenzenesulfonate
PubChem CID577239
Molecular FormulaC15H11F5O3S
Molecular Weight366.31 g/mol
Exact Mass366.03
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)c(C)c1
InChIInChI=1S/C15H11F5O3S/c1-6-4-7(2)15(8(3)5-6)24(21,22)23-14-12(19)10(17)9(16)11(18)13(14)20/h4-5H,1-3H3
InChIKeyWHMSVBXYAVAYQY-UHFFFAOYSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 54.08
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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Related Compounds

CID 223146
CID 223146
CID 347570
CID 347570
CID 230708
CID 230708
CID 639958
CID 639958
CID 11197854
CID 11197854
CID 12535076
CID 12535076
CID 12772762
CID 12772762
CID 24420340
CID 24420340
CID 4342833
CID 4342833
CID 75175950
CID 75175950
CID 2139984
CID 2139984
CID 2805060
CID 2805060

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2,4,6-trimethylbenzenesulfonate (CID 577239) is (2,3,4,5,6-pentafluorophenyl) 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)c(C)c1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2,4,6-trimethylbenzenesulfonate?
The InChIKey is WHMSVBXYAVAYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5O3S/c1-6-4-7(2)15(8(3)5-6)24(21,22)23-14-12(19)10(17)9(16)11(18)13(14)20/h4-5H,1-3H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2,4,6-trimethylbenzenesulfonate?
(2,3,4,5,6-pentafluorophenyl) 2,4,6-trimethylbenzenesulfonate has a molecular weight of 366.31 g/mol, XLogP of 4.08, 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) 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 577239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).