3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonic acid

C14H17F3O5S — CID 129061736

IUPAC3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonic acid
SMILESCC(C)Cc1ccc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O5S/c1-9(2)7-10-3-5-11(6-4-10)13(18)22-12(14(15,16)17)8-23(19,20)21/h3-6,9,12H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyCWLQDAZJYCJHOX-UHFFFAOYSA-N
MW354.35 g/mol
LogP2.86
Rot. Bonds6

About 3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonic acid (PubChem CID 129061736) has the molecular formula C14H17F3O5S and a molecular weight of 354.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonic acid
PubChem CID129061736
Molecular FormulaC14H17F3O5S
Molecular Weight354.35 g/mol
Exact Mass354.07
IUPAC Name3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonic acid
SMILESCC(C)Cc1ccc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O5S/c1-9(2)7-10-3-5-11(6-4-10)13(18)22-12(14(15,16)17)8-23(19,20)21/h3-6,9,12H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyCWLQDAZJYCJHOX-UHFFFAOYSA-N
XLogP2.86
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Butylsulfinyl)-1-[(butylsulfinyl)methyl]ethyl 4-methylbenzoate
CID 2895604
Heptyl 4-(trifluoroacetyl)benzoate
CID 608426
Methyl 4-(1-(((trifluoromethyl)sulfonyl)oxy)vinyl)benzoate
CID 11066856
Ethyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate
CID 53375273
Sodium [4-(methoxycarbonyl)phenyl]methanesulfinate
CID 134928232
Methyl 4-(sulfamoylmethyl)benzoate
CID 11817053
Methyl 4-[(chlorosulfonyl)methyl]benzoate
CID 21804301
(1,1-Dioxodithiolan-4-yl) 4-fluorobenzoate
CID 72163431
ethyl 3-[(E)-2-fluorosulfonylethenyl]benzoate
CID 155531432
ethyl 4-[(E)-2-fluorosulfonylethenyl]benzoate
CID 155548244
Octan-4-yl 4-(trifluoromethyl)benzoate
CID 599182
methyl 4-[(E)-2-fluorosulfonylethenyl]benzoate
CID 176438555

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonic acid (CID 129061736) is 3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonic acid is CC(C)Cc1ccc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1.
What is the InChIKey of 3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonic acid?
The InChIKey is CWLQDAZJYCJHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O5S/c1-9(2)7-10-3-5-11(6-4-10)13(18)22-12(14(15,16)17)8-23(19,20)21/h3-6,9,12H,7-8H2,1-2H3,(H,19,20,21).
What are the key properties of 3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonic acid has a molecular weight of 354.35 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 129061736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).