1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid

C15H15F5O7S — CID 118186334

IUPAC1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid
SMILESCCC(C)C(=O)Oc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C15H15F5O7S/c1-3-8(2)11(21)26-10-6-4-9(5-7-10)12(22)27-13(14(16,17)18)15(19,20)28(23,24)25/h4-8,13H,3H2,1-2H3,(H,23,24,25)
InChIKeyQRGXFOJHGLAZKC-UHFFFAOYSA-N
MW434.34 g/mol
LogP3.21
Rot. Bonds7

About 1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid (PubChem CID 118186334) has the molecular formula C15H15F5O7S and a molecular weight of 434.34 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid
PubChem CID118186334
Molecular FormulaC15H15F5O7S
Molecular Weight434.34 g/mol
Exact Mass434.05
IUPAC Name1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid
SMILESCCC(C)C(=O)Oc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C15H15F5O7S/c1-3-8(2)11(21)26-10-6-4-9(5-7-10)12(22)27-13(14(16,17)18)15(19,20)28(23,24)25/h4-8,13H,3H2,1-2H3,(H,23,24,25)
InChIKeyQRGXFOJHGLAZKC-UHFFFAOYSA-N
XLogP3.21
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonic acid
CID 59222726
2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 58364088
1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid
CID 129070728
2-(4-chlorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070567
[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 4-(2-methylbutanoyloxy)benzoate
CID 147854880
2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070078
[4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate
CID 139602116
1,1-difluoro-2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropane-1-sulfonic acid
CID 165008616
4-(2-methylbutanoyloxy)benzenesulfonate
CID 58391899
2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58363960
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid (CID 118186334) is 1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid is CCC(C)C(=O)Oc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid?
The InChIKey is QRGXFOJHGLAZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F5O7S/c1-3-8(2)11(21)26-10-6-4-9(5-7-10)12(22)27-13(14(16,17)18)15(19,20)28(23,24)25/h4-8,13H,3H2,1-2H3,(H,23,24,25).
What are the key properties of 1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid has a molecular weight of 434.34 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 118186334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).