2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

C16H21F3O5S — CID 129061640

IUPAC2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCC(C)c1cc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc(C(C)C)c1
InChIInChI=1S/C16H21F3O5S/c1-9(2)11-5-12(10(3)4)7-13(6-11)15(20)24-14(16(17,18)19)8-25(21,22)23/h5-7,9-10,14H,8H2,1-4H3,(H,21,22,23)
InChIKeyNCWRHZRMXAOGQL-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.91
Rot. Bonds6

About 2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 129061640) has the molecular formula C16H21F3O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is 2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID129061640
Molecular FormulaC16H21F3O5S
Molecular Weight382.40 g/mol
Exact Mass382.11
IUPAC Name2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCC(C)c1cc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc(C(C)C)c1
InChIInChI=1S/C16H21F3O5S/c1-9(2)11-5-12(10(3)4)7-13(6-11)15(20)24-14(16(17,18)19)8-25(21,22)23/h5-7,9-10,14H,8H2,1-4H3,(H,21,22,23)
InChIKeyNCWRHZRMXAOGQL-UHFFFAOYSA-N
XLogP3.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.91
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-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 129061640) is 2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is CC(C)c1cc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc(C(C)C)c1.
What is the InChIKey of 2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is NCWRHZRMXAOGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O5S/c1-9(2)11-5-12(10(3)4)7-13(6-11)15(20)24-14(16(17,18)19)8-25(21,22)23/h5-7,9-10,14H,8H2,1-4H3,(H,21,22,23).
What are the key properties of 2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 382.40 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 129061640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).