3,5-bis[[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonyl]benzenesulfonic acid

C18H18F8O9S — CID 121447817

IUPAC3,5-bis[[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonyl]benzenesulfonic acid
SMILESO=C(OCCC(O)(CF)C(F)(F)F)c1cc(C(=O)OCCC(O)(CF)C(F)(F)F)cc(S(=O)(=O)O)c1
InChIInChI=1S/C18H18F8O9S/c19-8-15(29,17(21,22)23)1-3-34-13(27)10-5-11(7-12(6-10)36(31,32)33)14(28)35-4-2-16(30,9-20)18(24,25)26/h5-7,29-30H,1-4,8-9H2,(H,31,32,33)
InChIKeyFGKQPZAVFICRHN-UHFFFAOYSA-N
MW562.38 g/mol
LogP2.55
Rot. Bonds11

About 3,5-bis[[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonyl]benzenesulfonic acid

3,5-bis[[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonyl]benzenesulfonic acid (PubChem CID 121447817) has the molecular formula C18H18F8O9S and a molecular weight of 562.38 g/mol. Its IUPAC name is 3,5-bis[[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name3,5-bis[[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonyl]benzenesulfonic acid
PubChem CID121447817
Molecular FormulaC18H18F8O9S
Molecular Weight562.38 g/mol
Exact Mass562.05
IUPAC Name3,5-bis[[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonyl]benzenesulfonic acid
SMILESO=C(OCCC(O)(CF)C(F)(F)F)c1cc(C(=O)OCCC(O)(CF)C(F)(F)F)cc(S(=O)(=O)O)c1
InChIInChI=1S/C18H18F8O9S/c19-8-15(29,17(21,22)23)1-3-34-13(27)10-5-11(7-12(6-10)36(31,32)33)14(28)35-4-2-16(30,9-20)18(24,25)26/h5-7,29-30H,1-4,8-9H2,(H,31,32,33)
InChIKeyFGKQPZAVFICRHN-UHFFFAOYSA-N
XLogP2.55
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.38
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 3,5-bis[[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonyl]benzenesulfonic acid?
The IUPAC name of 3,5-bis[[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonyl]benzenesulfonic acid (CID 121447817) is 3,5-bis[[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonyl]benzenesulfonic acid.
What is the SMILES notation for 3,5-bis[[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonyl]benzenesulfonic acid?
The canonical SMILES for 3,5-bis[[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonyl]benzenesulfonic acid is O=C(OCCC(O)(CF)C(F)(F)F)c1cc(C(=O)OCCC(O)(CF)C(F)(F)F)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3,5-bis[[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonyl]benzenesulfonic acid?
The InChIKey is FGKQPZAVFICRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F8O9S/c19-8-15(29,17(21,22)23)1-3-34-13(27)10-5-11(7-12(6-10)36(31,32)33)14(28)35-4-2-16(30,9-20)18(24,25)26/h5-7,29-30H,1-4,8-9H2,(H,31,32,33).
What are the key properties of 3,5-bis[[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonyl]benzenesulfonic acid?
3,5-bis[[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonyl]benzenesulfonic acid has a molecular weight of 562.38 g/mol, XLogP of 2.55, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonyl]benzenesulfonic acid is sourced from PubChem (CID 121447817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).