4-(2-methylbutanoyloxy)butyl 4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxybenzoate

C21H26F6O9S2 — CID 118638254

IUPAC4-(2-methylbutanoyloxy)butyl 4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxybenzoate
SMILESCCC(C)C(=O)OCCCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC)cc1
InChIInChI=1S/C21H26F6O9S2/c1-4-14(3)17(28)34-12-6-7-13-35-18(29)15-8-10-16(11-9-15)36-38(32,33)21(26,27)19(22,23)20(24,25)37(30,31)5-2/h8-11,14H,4-7,12-13H2,1-3H3
InChIKeyWSVWTTACNRDXOE-UHFFFAOYSA-N
MW600.55 g/mol
LogP4.18
Rot. Bonds15

About 4-(2-methylbutanoyloxy)butyl 4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxybenzoate

4-(2-methylbutanoyloxy)butyl 4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxybenzoate (PubChem CID 118638254) has the molecular formula C21H26F6O9S2 and a molecular weight of 600.55 g/mol. Its IUPAC name is 4-(2-methylbutanoyloxy)butyl 4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxybenzoate.

Molecular Properties

Compound Name4-(2-methylbutanoyloxy)butyl 4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxybenzoate
PubChem CID118638254
Molecular FormulaC21H26F6O9S2
Molecular Weight600.55 g/mol
Exact Mass600.09
IUPAC Name4-(2-methylbutanoyloxy)butyl 4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxybenzoate
SMILESCCC(C)C(=O)OCCCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC)cc1
InChIInChI=1S/C21H26F6O9S2/c1-4-14(3)17(28)34-12-6-7-13-35-18(29)15-8-10-16(11-9-15)36-38(32,33)21(26,27)19(22,23)20(24,25)37(30,31)5-2/h8-11,14H,4-7,12-13H2,1-3H3
InChIKeyWSVWTTACNRDXOE-UHFFFAOYSA-N
XLogP4.18
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.55
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutanoyloxy)butyl 4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxybenzoate?
The IUPAC name of 4-(2-methylbutanoyloxy)butyl 4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxybenzoate (CID 118638254) is 4-(2-methylbutanoyloxy)butyl 4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxybenzoate.
What is the SMILES notation for 4-(2-methylbutanoyloxy)butyl 4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxybenzoate?
The canonical SMILES for 4-(2-methylbutanoyloxy)butyl 4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxybenzoate is CCC(C)C(=O)OCCCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC)cc1.
What is the InChIKey of 4-(2-methylbutanoyloxy)butyl 4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxybenzoate?
The InChIKey is WSVWTTACNRDXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F6O9S2/c1-4-14(3)17(28)34-12-6-7-13-35-18(29)15-8-10-16(11-9-15)36-38(32,33)21(26,27)19(22,23)20(24,25)37(30,31)5-2/h8-11,14H,4-7,12-13H2,1-3H3.
What are the key properties of 4-(2-methylbutanoyloxy)butyl 4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxybenzoate?
4-(2-methylbutanoyloxy)butyl 4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxybenzoate has a molecular weight of 600.55 g/mol, XLogP of 4.18, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutanoyloxy)butyl 4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxybenzoate is sourced from PubChem (CID 118638254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).