2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid

C18H25F3O5S — CID 129061650

IUPAC2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCC(C)(C)c1cc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc(C(C)(C)C)c1
InChIInChI=1S/C18H25F3O5S/c1-16(2,3)12-7-11(8-13(9-12)17(4,5)6)15(22)26-14(18(19,20)21)10-27(23,24)25/h7-9,14H,10H2,1-6H3,(H,23,24,25)
InChIKeyRQPTZDMLSMJDFQ-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.26
Rot. Bonds4

About 2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid

2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 129061650) has the molecular formula C18H25F3O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID129061650
Molecular FormulaC18H25F3O5S
Molecular Weight410.45 g/mol
Exact Mass410.14
IUPAC Name2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCC(C)(C)c1cc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc(C(C)(C)C)c1
InChIInChI=1S/C18H25F3O5S/c1-16(2,3)12-7-11(8-13(9-12)17(4,5)6)15(22)26-14(18(19,20)21)10-27(23,24)25/h7-9,14H,10H2,1-6H3,(H,23,24,25)
InChIKeyRQPTZDMLSMJDFQ-UHFFFAOYSA-N
XLogP4.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.26
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-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 129061650) is 2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid is CC(C)(C)c1cc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc(C(C)(C)C)c1.
What is the InChIKey of 2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is RQPTZDMLSMJDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O5S/c1-16(2,3)12-7-11(8-13(9-12)17(4,5)6)15(22)26-14(18(19,20)21)10-27(23,24)25/h7-9,14H,10H2,1-6H3,(H,23,24,25).
What are the key properties of 2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 410.45 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 129061650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).