(5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroethanesulfonate

C12H15F3O3S — CID 75447874

IUPAC(5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroethanesulfonate
SMILESCc1ccc(C(C)C)c(OS(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C12H15F3O3S/c1-8(2)10-5-4-9(3)6-11(10)18-19(16,17)7-12(13,14)15/h4-6,8H,7H2,1-3H3
InChIKeyIQSLQTFGNVFAAN-UHFFFAOYSA-N
MW296.31 g/mol
LogP3.39
Rot. Bonds4

About (5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroethanesulfonate

(5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroethanesulfonate (PubChem CID 75447874) has the molecular formula C12H15F3O3S and a molecular weight of 296.31 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroethanesulfonate
PubChem CID75447874
Molecular FormulaC12H15F3O3S
Molecular Weight296.31 g/mol
Exact Mass296.07
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroethanesulfonate
SMILESCc1ccc(C(C)C)c(OS(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C12H15F3O3S/c1-8(2)10-5-4-9(3)6-11(10)18-19(16,17)7-12(13,14)15/h4-6,8H,7H2,1-3H3
InChIKeyIQSLQTFGNVFAAN-UHFFFAOYSA-N
XLogP3.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 53.39
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-(5-methyl-2-propan-2-ylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 78759979
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2,2,2-trifluoroethyl)propanamide
CID 78759978
2-[2,2-dichloro-1-fluoro-1-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-4-methyl-1-propan-2-ylbenzene
CID 155930094
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62571036
2-(5-methyl-2-propan-2-ylphenoxy)-5-(trifluoromethyl)pyridine
CID 895271
4,4,4-trifluoro-3-(5-methyl-2-propan-2-ylphenoxy)butanoic acid
CID 63074112
4-methyl-2-methylperoxy-1-propan-2-ylbenzene
CID 135233977
2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 17071417
(5-methyl-2-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35292429
trifluoro-[3-(5-methyl-2-propan-2-ylphenoxy)prop-1-en-2-yl]boranuide
CID 106746550
2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 681895
ethyl (5-methyl-2-propan-2-ylphenyl) carbonate
CID 162444144

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroethanesulfonate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroethanesulfonate (CID 75447874) is (5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroethanesulfonate is Cc1ccc(C(C)C)c(OS(=O)(=O)CC(F)(F)F)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroethanesulfonate?
The InChIKey is IQSLQTFGNVFAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O3S/c1-8(2)10-5-4-9(3)6-11(10)18-19(16,17)7-12(13,14)15/h4-6,8H,7H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroethanesulfonate?
(5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroethanesulfonate has a molecular weight of 296.31 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 75447874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).