3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid

C19H22F6O10S — CID 121444729

IUPAC3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid
SMILESCOCCOCCOC(=O)c1cc(C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)O)c1
InChIInChI=1S/C19H22F6O10S/c1-11(10-17(28,18(20,21)22)19(23,24)25)35-16(27)13-7-12(8-14(9-13)36(29,30)31)15(26)34-6-5-33-4-3-32-2/h7-9,11,28H,3-6,10H2,1-2H3,(H,29,30,31)
InChIKeyUVEUOMRCDZCCQW-UHFFFAOYSA-N
MW556.43 g/mol
LogP2.54
Rot. Bonds12

About 3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid

3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid (PubChem CID 121444729) has the molecular formula C19H22F6O10S and a molecular weight of 556.43 g/mol. Its IUPAC name is 3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid
PubChem CID121444729
Molecular FormulaC19H22F6O10S
Molecular Weight556.43 g/mol
Exact Mass556.08
IUPAC Name3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid
SMILESCOCCOCCOC(=O)c1cc(C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)O)c1
InChIInChI=1S/C19H22F6O10S/c1-11(10-17(28,18(20,21)22)19(23,24)25)35-16(27)13-7-12(8-14(9-13)36(29,30)31)15(26)34-6-5-33-4-3-32-2/h7-9,11,28H,3-6,10H2,1-2H3,(H,29,30,31)
InChIKeyUVEUOMRCDZCCQW-UHFFFAOYSA-N
XLogP2.54
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid?
The IUPAC name of 3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid (CID 121444729) is 3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid.
What is the SMILES notation for 3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid?
The canonical SMILES for 3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid is COCCOCCOC(=O)c1cc(C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid?
The InChIKey is UVEUOMRCDZCCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6O10S/c1-11(10-17(28,18(20,21)22)19(23,24)25)35-16(27)13-7-12(8-14(9-13)36(29,30)31)15(26)34-6-5-33-4-3-32-2/h7-9,11,28H,3-6,10H2,1-2H3,(H,29,30,31).
What are the key properties of 3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid?
3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid has a molecular weight of 556.43 g/mol, XLogP of 2.54, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid is sourced from PubChem (CID 121444729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).