1,1,2-trifluoro-4-[4-(2-hydroxy-2-methylpropyl)benzoyl]oxybutane-1-sulfonic acid

C15H19F3O6S — CID 166895711

IUPAC1,1,2-trifluoro-4-[4-(2-hydroxy-2-methylpropyl)benzoyl]oxybutane-1-sulfonic acid
SMILESCC(C)(O)Cc1ccc(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C15H19F3O6S/c1-14(2,20)9-10-3-5-11(6-4-10)13(19)24-8-7-12(16)15(17,18)25(21,22)23/h3-6,12,20H,7-9H2,1-2H3,(H,21,22,23)
InChIKeyJDBLPQMEAFKJGX-UHFFFAOYSA-N
MW384.37 g/mol
LogP2.37
Rot. Bonds8

About 1,1,2-trifluoro-4-[4-(2-hydroxy-2-methylpropyl)benzoyl]oxybutane-1-sulfonic acid

1,1,2-trifluoro-4-[4-(2-hydroxy-2-methylpropyl)benzoyl]oxybutane-1-sulfonic acid (PubChem CID 166895711) has the molecular formula C15H19F3O6S and a molecular weight of 384.37 g/mol. Its IUPAC name is 1,1,2-trifluoro-4-[4-(2-hydroxy-2-methylpropyl)benzoyl]oxybutane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2-trifluoro-4-[4-(2-hydroxy-2-methylpropyl)benzoyl]oxybutane-1-sulfonic acid
PubChem CID166895711
Molecular FormulaC15H19F3O6S
Molecular Weight384.37 g/mol
Exact Mass384.09
IUPAC Name1,1,2-trifluoro-4-[4-(2-hydroxy-2-methylpropyl)benzoyl]oxybutane-1-sulfonic acid
SMILESCC(C)(O)Cc1ccc(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C15H19F3O6S/c1-14(2,20)9-10-3-5-11(6-4-10)13(19)24-8-7-12(16)15(17,18)25(21,22)23/h3-6,12,20H,7-9H2,1-2H3,(H,21,22,23)
InChIKeyJDBLPQMEAFKJGX-UHFFFAOYSA-N
XLogP2.37
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid
CID 177070547
5-(4-butan-2-ylbenzoyl)oxy-2,2,3-trifluoropentane-1-sulfonate
CID 176774446
4-(2,2-dimethylpropanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium
CID 158907215
4-[2-amino-2-(3,3-dimethylaziridin-2-yl)-3,3-dimethylbutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 162559554
3-hydroxypentyl 4-aminobenzoate
CID 142742949
3-methylbutyl 4-(cyanomethyl)benzoate
CID 82179684
4-[2-[(4R)-2-bicyclo[2.2.1]heptanyl]propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonic acid
CID 90071111
2-benzoyloxy-N-(1,2,2-trifluoro-2-sulfoethyl)acetonitrilium
CID 162574430
2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 58364088
3-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-1-fluoropropane-1-sulfonate
CID 171591091
1,1-difluoro-2-hydroxy-2-[2-[3-(2-hydroxy-2-methylpropyl)phenoxy]acetyl]oxyethanesulfonic acid
CID 166895901
3-methylbutyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63840621

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-4-[4-(2-hydroxy-2-methylpropyl)benzoyl]oxybutane-1-sulfonic acid?
The IUPAC name of 1,1,2-trifluoro-4-[4-(2-hydroxy-2-methylpropyl)benzoyl]oxybutane-1-sulfonic acid (CID 166895711) is 1,1,2-trifluoro-4-[4-(2-hydroxy-2-methylpropyl)benzoyl]oxybutane-1-sulfonic acid.
What is the SMILES notation for 1,1,2-trifluoro-4-[4-(2-hydroxy-2-methylpropyl)benzoyl]oxybutane-1-sulfonic acid?
The canonical SMILES for 1,1,2-trifluoro-4-[4-(2-hydroxy-2-methylpropyl)benzoyl]oxybutane-1-sulfonic acid is CC(C)(O)Cc1ccc(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 1,1,2-trifluoro-4-[4-(2-hydroxy-2-methylpropyl)benzoyl]oxybutane-1-sulfonic acid?
The InChIKey is JDBLPQMEAFKJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O6S/c1-14(2,20)9-10-3-5-11(6-4-10)13(19)24-8-7-12(16)15(17,18)25(21,22)23/h3-6,12,20H,7-9H2,1-2H3,(H,21,22,23).
What are the key properties of 1,1,2-trifluoro-4-[4-(2-hydroxy-2-methylpropyl)benzoyl]oxybutane-1-sulfonic acid?
1,1,2-trifluoro-4-[4-(2-hydroxy-2-methylpropyl)benzoyl]oxybutane-1-sulfonic acid has a molecular weight of 384.37 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-4-[4-(2-hydroxy-2-methylpropyl)benzoyl]oxybutane-1-sulfonic acid is sourced from PubChem (CID 166895711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).