3,5-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid

C18H14F12O9S — CID 121437187

IUPAC3,5-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid
SMILESO=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)O)c1
InChIInChI=1S/C18H14F12O9S/c19-15(20,21)13(33,16(22,23)24)1-3-38-11(31)8-5-9(7-10(6-8)40(35,36)37)12(32)39-4-2-14(34,17(25,26)27)18(28,29)30/h5-7,33-34H,1-4H2,(H,35,36,37)
InChIKeyUXYQHVQMIACIAF-UHFFFAOYSA-N
MW634.34 g/mol
LogP3.74
Rot. Bonds9

About 3,5-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid

3,5-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid (PubChem CID 121437187) has the molecular formula C18H14F12O9S and a molecular weight of 634.34 g/mol. Its IUPAC name is 3,5-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name3,5-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid
PubChem CID121437187
Molecular FormulaC18H14F12O9S
Molecular Weight634.34 g/mol
Exact Mass634.02
IUPAC Name3,5-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid
SMILESO=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)O)c1
InChIInChI=1S/C18H14F12O9S/c19-15(20,21)13(33,16(22,23)24)1-3-38-11(31)8-5-9(7-10(6-8)40(35,36)37)12(32)39-4-2-14(34,17(25,26)27)18(28,29)30/h5-7,33-34H,1-4H2,(H,35,36,37)
InChIKeyUXYQHVQMIACIAF-UHFFFAOYSA-N
XLogP3.74
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.34
LogP ≤ 53.74
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-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid?
The IUPAC name of 3,5-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid (CID 121437187) is 3,5-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid.
What is the SMILES notation for 3,5-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid?
The canonical SMILES for 3,5-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid is O=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3,5-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid?
The InChIKey is UXYQHVQMIACIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F12O9S/c19-15(20,21)13(33,16(22,23)24)1-3-38-11(31)8-5-9(7-10(6-8)40(35,36)37)12(32)39-4-2-14(34,17(25,26)27)18(28,29)30/h5-7,33-34H,1-4H2,(H,35,36,37).
What are the key properties of 3,5-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid?
3,5-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid has a molecular weight of 634.34 g/mol, XLogP of 3.74, 9 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-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid is sourced from PubChem (CID 121437187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).