4-(1,3-diethyl-5-methylcyclohexanecarbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid

C16H27F3O5S — CID 90071065

IUPAC4-(1,3-diethyl-5-methylcyclohexanecarbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid
SMILESCCC1CC(C)CC(CC)(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)C1
InChIInChI=1S/C16H27F3O5S/c1-4-12-8-11(3)9-15(5-2,10-12)14(20)24-7-6-13(17)16(18,19)25(21,22)23/h11-13H,4-10H2,1-3H3,(H,21,22,23)
InChIKeyABZUQZXBIVFLNF-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.98
Rot. Bonds8

About 4-(1,3-diethyl-5-methylcyclohexanecarbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid

4-(1,3-diethyl-5-methylcyclohexanecarbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid (PubChem CID 90071065) has the molecular formula C16H27F3O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-(1,3-diethyl-5-methylcyclohexanecarbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-(1,3-diethyl-5-methylcyclohexanecarbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid
PubChem CID90071065
Molecular FormulaC16H27F3O5S
Molecular Weight388.45 g/mol
Exact Mass388.15
IUPAC Name4-(1,3-diethyl-5-methylcyclohexanecarbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid
SMILESCCC1CC(C)CC(CC)(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)C1
InChIInChI=1S/C16H27F3O5S/c1-4-12-8-11(3)9-15(5-2,10-12)14(20)24-7-6-13(17)16(18,19)25(21,22)23/h11-13H,4-10H2,1-3H3,(H,21,22,23)
InChIKeyABZUQZXBIVFLNF-UHFFFAOYSA-N
XLogP3.98
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(1,3-diethyl-5-methylcyclohexanecarbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid?
The IUPAC name of 4-(1,3-diethyl-5-methylcyclohexanecarbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid (CID 90071065) is 4-(1,3-diethyl-5-methylcyclohexanecarbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-(1,3-diethyl-5-methylcyclohexanecarbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid?
The canonical SMILES for 4-(1,3-diethyl-5-methylcyclohexanecarbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid is CCC1CC(C)CC(CC)(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)C1.
What is the InChIKey of 4-(1,3-diethyl-5-methylcyclohexanecarbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid?
The InChIKey is ABZUQZXBIVFLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3O5S/c1-4-12-8-11(3)9-15(5-2,10-12)14(20)24-7-6-13(17)16(18,19)25(21,22)23/h11-13H,4-10H2,1-3H3,(H,21,22,23).
What are the key properties of 4-(1,3-diethyl-5-methylcyclohexanecarbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid?
4-(1,3-diethyl-5-methylcyclohexanecarbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid has a molecular weight of 388.45 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-diethyl-5-methylcyclohexanecarbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid is sourced from PubChem (CID 90071065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).