2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid

C14H17F3O5S — CID 129061730

IUPAC2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCC(C)(C)c1ccc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O5S/c1-13(2,3)10-6-4-9(5-7-10)12(18)22-11(14(15,16)17)8-23(19,20)21/h4-7,11H,8H2,1-3H3,(H,19,20,21)
InChIKeyBJYVWNIMYFDZMH-UHFFFAOYSA-N
MW354.35 g/mol
LogP2.96
Rot. Bonds4

About 2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid

2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 129061730) has the molecular formula C14H17F3O5S and a molecular weight of 354.35 g/mol. Its IUPAC name is 2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID129061730
Molecular FormulaC14H17F3O5S
Molecular Weight354.35 g/mol
Exact Mass354.07
IUPAC Name2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCC(C)(C)c1ccc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O5S/c1-13(2,3)10-6-4-9(5-7-10)12(18)22-11(14(15,16)17)8-23(19,20)21/h4-7,11H,8H2,1-3H3,(H,19,20,21)
InChIKeyBJYVWNIMYFDZMH-UHFFFAOYSA-N
XLogP2.96
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 129061730) is 2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid is CC(C)(C)c1ccc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1.
What is the InChIKey of 2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is BJYVWNIMYFDZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O5S/c1-13(2,3)10-6-4-9(5-7-10)12(18)22-11(14(15,16)17)8-23(19,20)21/h4-7,11H,8H2,1-3H3,(H,19,20,21).
What are the key properties of 2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 354.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 129061730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).