3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylbenzenesulfonic acid

C12H13F3O6S — CID 130398566

IUPAC3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylbenzenesulfonic acid
SMILESCC(O)(CCOC(=O)c1cccc(S(=O)(=O)O)c1)C(F)(F)F
InChIInChI=1S/C12H13F3O6S/c1-11(17,12(13,14)15)5-6-21-10(16)8-3-2-4-9(7-8)22(18,19)20/h2-4,7,17H,5-6H2,1H3,(H,18,19,20)
InChIKeyLLESILUUAFHHFA-UHFFFAOYSA-N
MW342.29 g/mol
LogP1.79
Rot. Bonds5

About 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylbenzenesulfonic acid

3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylbenzenesulfonic acid (PubChem CID 130398566) has the molecular formula C12H13F3O6S and a molecular weight of 342.29 g/mol. Its IUPAC name is 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylbenzenesulfonic acid
PubChem CID130398566
Molecular FormulaC12H13F3O6S
Molecular Weight342.29 g/mol
Exact Mass342.04
IUPAC Name3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylbenzenesulfonic acid
SMILESCC(O)(CCOC(=O)c1cccc(S(=O)(=O)O)c1)C(F)(F)F
InChIInChI=1S/C12H13F3O6S/c1-11(17,12(13,14)15)5-6-21-10(16)8-3-2-4-9(7-8)22(18,19)20/h2-4,7,17H,5-6H2,1H3,(H,18,19,20)
InChIKeyLLESILUUAFHHFA-UHFFFAOYSA-N
XLogP1.79
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 51.79
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

3-undecoxycarbonylbenzenesulfonic acid
CID 90246277
(3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate
CID 106668652
CID 87378552
CID 87378552
2-methoxyethyl 3-chlorosulfonylbenzoate
CID 16770984
2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820
3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1,5-disulfonic acid
CID 121444694
sodium;hydride;3-sulfobenzoic acid
CID 172995778
potassium;hydride;3-sulfobenzoic acid
CID 172995739
dipotassium;3-[3-(2-aminoethyl)-3-(methanesulfonamido)-5-(3-sulfonatobenzoyl)oxypentoxy]carbonylbenzenesulfonate
CID 23545197
propyl 3-(diethylsulfamoyl)benzoate
CID 78907711
2-ethoxyethyl 3-sulfamoylbenzoate
CID 60642833
3-propanoylbenzenesulfonic acid
CID 148597255

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylbenzenesulfonic acid?
The IUPAC name of 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylbenzenesulfonic acid (CID 130398566) is 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylbenzenesulfonic acid.
What is the SMILES notation for 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylbenzenesulfonic acid?
The canonical SMILES for 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylbenzenesulfonic acid is CC(O)(CCOC(=O)c1cccc(S(=O)(=O)O)c1)C(F)(F)F.
What is the InChIKey of 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylbenzenesulfonic acid?
The InChIKey is LLESILUUAFHHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O6S/c1-11(17,12(13,14)15)5-6-21-10(16)8-3-2-4-9(7-8)22(18,19)20/h2-4,7,17H,5-6H2,1H3,(H,18,19,20).
What are the key properties of 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylbenzenesulfonic acid?
3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylbenzenesulfonic acid has a molecular weight of 342.29 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylbenzenesulfonic acid is sourced from PubChem (CID 130398566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).