trifluoromethyl 4-propan-2-ylbenzenesulfonate

C10H11F3O3S — CID 175209424

IUPACtrifluoromethyl 4-propan-2-ylbenzenesulfonate
SMILESCC(C)c1ccc(S(=O)(=O)OC(F)(F)F)cc1
InChIInChI=1S/C10H11F3O3S/c1-7(2)8-3-5-9(6-4-8)17(14,15)16-10(11,12)13/h3-7H,1-2H3
InChIKeyFZWSYJDUTKJZKM-UHFFFAOYSA-N
MW268.26 g/mol
LogP3.04
Rot. Bonds3

About trifluoromethyl 4-propan-2-ylbenzenesulfonate

trifluoromethyl 4-propan-2-ylbenzenesulfonate (PubChem CID 175209424) has the molecular formula C10H11F3O3S and a molecular weight of 268.26 g/mol. Its IUPAC name is trifluoromethyl 4-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Nametrifluoromethyl 4-propan-2-ylbenzenesulfonate
PubChem CID175209424
Molecular FormulaC10H11F3O3S
Molecular Weight268.26 g/mol
Exact Mass268.04
IUPAC Nametrifluoromethyl 4-propan-2-ylbenzenesulfonate
SMILESCC(C)c1ccc(S(=O)(=O)OC(F)(F)F)cc1
InChIInChI=1S/C10H11F3O3S/c1-7(2)8-3-5-9(6-4-8)17(14,15)16-10(11,12)13/h3-7H,1-2H3
InChIKeyFZWSYJDUTKJZKM-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 53.04
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

imino-oxo-(4-propan-2-ylphenyl)-(trifluoromethyl)-λ6-sulfane
CID 167284370
4-propan-2-ylphenol;trifluoromethanesulfonate
CID 91607276
carbanylium;(4-propan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide
CID 158994806
potassium 4-propan-2-ylbenzenesulfonamide
CID 19095755
bis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate
CID 158145244
1-(4-tert-butylphenyl)sulfonyl-4-propan-2-ylbenzene
CID 57430781
1-methyl-4-(4-propan-2-ylphenyl)sulfonylbenzene
CID 12648459
2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate
CID 139843459
4-propan-2-yl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3791590
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189
1,1,1,2,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate
CID 53406027
4-propan-2-ylbenzenesulfonohydrazide
CID 17372434

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 4-propan-2-ylbenzenesulfonate?
The IUPAC name of trifluoromethyl 4-propan-2-ylbenzenesulfonate (CID 175209424) is trifluoromethyl 4-propan-2-ylbenzenesulfonate.
What is the SMILES notation for trifluoromethyl 4-propan-2-ylbenzenesulfonate?
The canonical SMILES for trifluoromethyl 4-propan-2-ylbenzenesulfonate is CC(C)c1ccc(S(=O)(=O)OC(F)(F)F)cc1.
What is the InChIKey of trifluoromethyl 4-propan-2-ylbenzenesulfonate?
The InChIKey is FZWSYJDUTKJZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O3S/c1-7(2)8-3-5-9(6-4-8)17(14,15)16-10(11,12)13/h3-7H,1-2H3.
What are the key properties of trifluoromethyl 4-propan-2-ylbenzenesulfonate?
trifluoromethyl 4-propan-2-ylbenzenesulfonate has a molecular weight of 268.26 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 4-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 175209424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).