3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid

C18H17F9O9S — CID 121444690

IUPAC3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid
SMILESCC(O)(CCOC(=O)c1cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)O)c1)C(F)(F)F
InChIInChI=1S/C18H17F9O9S/c1-14(30,16(19,20)21)2-4-35-12(28)9-6-10(8-11(7-9)37(32,33)34)13(29)36-5-3-15(31,17(22,23)24)18(25,26)27/h6-8,30-31H,2-5H2,1H3,(H,32,33,34)
InChIKeyDUGOSBAVNJKFME-UHFFFAOYSA-N
MW580.37 g/mol
LogP3.20
Rot. Bonds9

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

3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid (PubChem CID 121444690) has the molecular formula C18H17F9O9S and a molecular weight of 580.37 g/mol. Its IUPAC name is 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid
PubChem CID121444690
Molecular FormulaC18H17F9O9S
Molecular Weight580.37 g/mol
Exact Mass580.04
IUPAC Name3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid
SMILESCC(O)(CCOC(=O)c1cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)O)c1)C(F)(F)F
InChIInChI=1S/C18H17F9O9S/c1-14(30,16(19,20)21)2-4-35-12(28)9-6-10(8-11(7-9)37(32,33)34)13(29)36-5-3-15(31,17(22,23)24)18(25,26)27/h6-8,30-31H,2-5H2,1H3,(H,32,33,34)
InChIKeyDUGOSBAVNJKFME-UHFFFAOYSA-N
XLogP3.20
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.37
LogP ≤ 53.20
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-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid?
The IUPAC name of 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid (CID 121444690) is 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid.
What is the SMILES notation for 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid?
The canonical SMILES for 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid is CC(O)(CCOC(=O)c1cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)O)c1)C(F)(F)F.
What is the InChIKey of 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid?
The InChIKey is DUGOSBAVNJKFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F9O9S/c1-14(30,16(19,20)21)2-4-35-12(28)9-6-10(8-11(7-9)37(32,33)34)13(29)36-5-3-15(31,17(22,23)24)18(25,26)27/h6-8,30-31H,2-5H2,1H3,(H,32,33,34).
What are the key properties of 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid?
3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid has a molecular weight of 580.37 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid is sourced from PubChem (CID 121444690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).