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

C20H21F9O9S — CID 121444693

IUPAC3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid
SMILESCC(CC(C)(O)C(F)(F)F)OC(=O)c1cc(C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)O)c1
InChIInChI=1S/C20H21F9O9S/c1-9(7-16(3,32)18(21,22)23)37-14(30)11-4-12(6-13(5-11)39(34,35)36)15(31)38-10(2)8-17(33,19(24,25)26)20(27,28)29/h4-6,9-10,32-33H,7-8H2,1-3H3,(H,34,35,36)
InChIKeyIAFDNEAQFUSXLK-UHFFFAOYSA-N
MW608.43 g/mol
LogP3.97
Rot. Bonds9

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

3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid (PubChem CID 121444693) has the molecular formula C20H21F9O9S and a molecular weight of 608.43 g/mol. Its IUPAC name is 3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid
PubChem CID121444693
Molecular FormulaC20H21F9O9S
Molecular Weight608.43 g/mol
Exact Mass608.08
IUPAC Name3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid
SMILESCC(CC(C)(O)C(F)(F)F)OC(=O)c1cc(C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)O)c1
InChIInChI=1S/C20H21F9O9S/c1-9(7-16(3,32)18(21,22)23)37-14(30)11-4-12(6-13(5-11)39(34,35)36)15(31)38-10(2)8-17(33,19(24,25)26)20(27,28)29/h4-6,9-10,32-33H,7-8H2,1-3H3,(H,34,35,36)
InChIKeyIAFDNEAQFUSXLK-UHFFFAOYSA-N
XLogP3.97
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.43
LogP ≤ 53.97
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-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid?
The IUPAC name of 3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid (CID 121444693) is 3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid.
What is the SMILES notation for 3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid?
The canonical SMILES for 3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid is CC(CC(C)(O)C(F)(F)F)OC(=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-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid?
The InChIKey is IAFDNEAQFUSXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F9O9S/c1-9(7-16(3,32)18(21,22)23)37-14(30)11-4-12(6-13(5-11)39(34,35)36)15(31)38-10(2)8-17(33,19(24,25)26)20(27,28)29/h4-6,9-10,32-33H,7-8H2,1-3H3,(H,34,35,36).
What are the key properties of 3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid?
3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid has a molecular weight of 608.43 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid is sourced from PubChem (CID 121444693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).