(2,4,6-trimethylphenyl) 2,6-difluorobenzenesulfonate

C15H14F2O3S — CID 30325883

IUPAC(2,4,6-trimethylphenyl) 2,6-difluorobenzenesulfonate
SMILESCc1cc(C)c(OS(=O)(=O)c2c(F)cccc2F)c(C)c1
InChIInChI=1S/C15H14F2O3S/c1-9-7-10(2)14(11(3)8-9)20-21(18,19)15-12(16)5-4-6-13(15)17/h4-8H,1-3H3
InChIKeyGLWCUILLMZCWRM-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.66
Rot. Bonds3

About (2,4,6-trimethylphenyl) 2,6-difluorobenzenesulfonate

(2,4,6-trimethylphenyl) 2,6-difluorobenzenesulfonate (PubChem CID 30325883) has the molecular formula C15H14F2O3S and a molecular weight of 312.34 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) 2,6-difluorobenzenesulfonate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) 2,6-difluorobenzenesulfonate
PubChem CID30325883
Molecular FormulaC15H14F2O3S
Molecular Weight312.34 g/mol
Exact Mass312.06
IUPAC Name(2,4,6-trimethylphenyl) 2,6-difluorobenzenesulfonate
SMILESCc1cc(C)c(OS(=O)(=O)c2c(F)cccc2F)c(C)c1
InChIInChI=1S/C15H14F2O3S/c1-9-7-10(2)14(11(3)8-9)20-21(18,19)15-12(16)5-4-6-13(15)17/h4-8H,1-3H3
InChIKeyGLWCUILLMZCWRM-UHFFFAOYSA-N
XLogP3.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 2,6-difluorobenzenesulfonate
CID 7330487
(2,6-dimethylphenyl) 2-fluorobenzenesulfonate
CID 78786953
1-(2,6-difluorophenyl)-2-(2,4,6-trimethylphenoxy)ethanone
CID 61218583
(2,4,6-trimethylphenyl) sulfamate
CID 23161078
(2,4,6-trimethylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate
CID 7475329
(3-nitrophenyl) 2,6-difluorobenzenesulfonate
CID 30325301
1-(2,6-dimethylphenoxy)-2,3,5,6-tetrafluoro-4-(2,4,6-trimethylphenoxy)benzene
CID 166826298
4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid
CID 45464558
(2-carbamoylphenyl) 2,6-difluorobenzenesulfonate
CID 32937499
bis(2,6-dimethylphenyl) sulfate
CID 150501347
5-fluoro-1,3-dimethylfluoren-9-one
CID 82579551
N'-(2,6-difluorophenyl)-N-(2,4,6-trimethylphenyl)oxamide
CID 108512223

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) 2,6-difluorobenzenesulfonate?
The IUPAC name of (2,4,6-trimethylphenyl) 2,6-difluorobenzenesulfonate (CID 30325883) is (2,4,6-trimethylphenyl) 2,6-difluorobenzenesulfonate.
What is the SMILES notation for (2,4,6-trimethylphenyl) 2,6-difluorobenzenesulfonate?
The canonical SMILES for (2,4,6-trimethylphenyl) 2,6-difluorobenzenesulfonate is Cc1cc(C)c(OS(=O)(=O)c2c(F)cccc2F)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl) 2,6-difluorobenzenesulfonate?
The InChIKey is GLWCUILLMZCWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2O3S/c1-9-7-10(2)14(11(3)8-9)20-21(18,19)15-12(16)5-4-6-13(15)17/h4-8H,1-3H3.
What are the key properties of (2,4,6-trimethylphenyl) 2,6-difluorobenzenesulfonate?
(2,4,6-trimethylphenyl) 2,6-difluorobenzenesulfonate has a molecular weight of 312.34 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) 2,6-difluorobenzenesulfonate is sourced from PubChem (CID 30325883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).