1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid

C10H6F6O5S — CID 129070728

IUPAC1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccc(F)cc1
InChIInChI=1S/C10H6F6O5S/c11-6-3-1-5(2-4-6)7(17)21-8(9(12,13)14)10(15,16)22(18,19)20/h1-4,8H,(H,18,19,20)
InChIKeyXJXNHNWYHAQISE-UHFFFAOYSA-N
MW352.21 g/mol
LogP2.39
Rot. Bonds4

About 1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid (PubChem CID 129070728) has the molecular formula C10H6F6O5S and a molecular weight of 352.21 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid
PubChem CID129070728
Molecular FormulaC10H6F6O5S
Molecular Weight352.21 g/mol
Exact Mass351.98
IUPAC Name1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccc(F)cc1
InChIInChI=1S/C10H6F6O5S/c11-6-3-1-5(2-4-6)7(17)21-8(9(12,13)14)10(15,16)22(18,19)20/h1-4,8H,(H,18,19,20)
InChIKeyXJXNHNWYHAQISE-UHFFFAOYSA-N
XLogP2.39
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 52.39
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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Related Compounds

2-(4-chlorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070567
1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonic acid
CID 59222726
1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid
CID 129070798
2-(2-amino-5-fluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070552
2-(9H-carbazole-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070750
1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid
CID 118186334
2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070078
2-(7,8-dihydronaphthalene-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 123871920
(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 4-prop-1-en-2-ylbenzoate
CID 158215988
2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 58364088
benzyl(trimethyl)azanium;2-(4-ethenylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 118161009
1,1,3,3,3-pentafluoro-2-(1-phenylethenoxy)propane-1-sulfonic acid
CID 89304396

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid (CID 129070728) is 1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccc(F)cc1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid?
The InChIKey is XJXNHNWYHAQISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6O5S/c11-6-3-1-5(2-4-6)7(17)21-8(9(12,13)14)10(15,16)22(18,19)20/h1-4,8H,(H,18,19,20).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid has a molecular weight of 352.21 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 129070728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).