4-(4-acetyloxycyclohexanecarbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid

C13H18F4O7S — CID 89433514

IUPAC4-(4-acetyloxycyclohexanecarbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
SMILESCC(=O)OC1CCC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C13H18F4O7S/c1-8(18)24-10-4-2-9(3-5-10)11(19)23-7-6-12(14,15)13(16,17)25(20,21)22/h9-10H,2-7H2,1H3,(H,20,21,22)
InChIKeyGCHVCSIRSUNNBE-UHFFFAOYSA-N
MW394.34 g/mol
LogP2.16
Rot. Bonds7

About 4-(4-acetyloxycyclohexanecarbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid

4-(4-acetyloxycyclohexanecarbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (PubChem CID 89433514) has the molecular formula C13H18F4O7S and a molecular weight of 394.34 g/mol. Its IUPAC name is 4-(4-acetyloxycyclohexanecarbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-(4-acetyloxycyclohexanecarbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
PubChem CID89433514
Molecular FormulaC13H18F4O7S
Molecular Weight394.34 g/mol
Exact Mass394.07
IUPAC Name4-(4-acetyloxycyclohexanecarbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
SMILESCC(=O)OC1CCC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C13H18F4O7S/c1-8(18)24-10-4-2-9(3-5-10)11(19)23-7-6-12(14,15)13(16,17)25(20,21)22/h9-10H,2-7H2,1H3,(H,20,21,22)
InChIKeyGCHVCSIRSUNNBE-UHFFFAOYSA-N
XLogP2.16
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_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 4-(4-acetyloxycyclohexanecarbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The IUPAC name of 4-(4-acetyloxycyclohexanecarbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (CID 89433514) is 4-(4-acetyloxycyclohexanecarbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-(4-acetyloxycyclohexanecarbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The canonical SMILES for 4-(4-acetyloxycyclohexanecarbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid is CC(=O)OC1CCC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of 4-(4-acetyloxycyclohexanecarbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The InChIKey is GCHVCSIRSUNNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F4O7S/c1-8(18)24-10-4-2-9(3-5-10)11(19)23-7-6-12(14,15)13(16,17)25(20,21)22/h9-10H,2-7H2,1H3,(H,20,21,22).
What are the key properties of 4-(4-acetyloxycyclohexanecarbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
4-(4-acetyloxycyclohexanecarbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid has a molecular weight of 394.34 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyloxycyclohexanecarbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid is sourced from PubChem (CID 89433514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).