2,3,5,6-tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate

C20H19F4O5S- — CID 140660530

IUPAC2,3,5,6-tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate
SMILESCc1cc(C(C)C)c(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(C)C)c1
InChIInChI=1S/C20H20F4O5S/c1-8(2)11-6-10(5)7-12(9(3)4)13(11)20(25)29-18-14(21)16(23)19(30(26,27)28)17(24)15(18)22/h6-9H,1-5H3,(H,26,27,28)/p-1
InChIKeyXSHQDOPGIZEENY-UHFFFAOYSA-M
MW447.43 g/mol
LogP4.92
Rot. Bonds5

About 2,3,5,6-tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate (PubChem CID 140660530) has the molecular formula C20H19F4O5S- and a molecular weight of 447.43 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate
PubChem CID140660530
Molecular FormulaC20H19F4O5S-
Molecular Weight447.43 g/mol
Exact Mass447.09
IUPAC Name2,3,5,6-tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate
SMILESCc1cc(C(C)C)c(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(C)C)c1
InChIInChI=1S/C20H20F4O5S/c1-8(2)11-6-10(5)7-12(9(3)4)13(11)20(25)29-18-14(21)16(23)19(30(26,27)28)17(24)15(18)22/h6-9H,1-5H3,(H,26,27,28)/p-1
InChIKeyXSHQDOPGIZEENY-UHFFFAOYSA-M
XLogP4.92
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,3,5,6-tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,5-Trimethylphenol, pentafluorobenzoyl ester
CID 91750216
2,3,6-Trimethylphenol, pentafluorobenzoyl ester
CID 91750217
Bis(2,3,4,5,6-pentafluorophenyl) 2,5-dimethylbenzene-1,4-dicarboxylate
CID 11060441
Bis(2,3,4,5,6-pentafluorophenyl) 2-methylbenzene-1,4-dicarboxylate
CID 11762969
(2,3,4,5,6-Pentafluorophenyl) 3,4-dimethylbenzoate
CID 12071419
(3,4,5-Trimethylphenyl) 2,6-difluoro-4-methylbenzoate
CID 20683318
(2,3,4,5,6-Pentafluorophenyl) 5-methyl-2-propylbenzoate
CID 23586654
[4-(Pentafluoro-lambda6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 45279924
[4-(Pentafluoro-lambda6-sulfanyl)phenyl] 4-propylbenzoate
CID 53657676
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-propylbenzoate
CID 53683981
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-heptylbenzoate
CID 53935788
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-hexylbenzoate
CID 53957126

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate (CID 140660530) is 2,3,5,6-tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate is Cc1cc(C(C)C)c(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(C)C)c1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate?
The InChIKey is XSHQDOPGIZEENY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20F4O5S/c1-8(2)11-6-10(5)7-12(9(3)4)13(11)20(25)29-18-14(21)16(23)19(30(26,27)28)17(24)15(18)22/h6-9H,1-5H3,(H,26,27,28)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate has a molecular weight of 447.43 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 140660530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).