4-[5-(2-ethyl-2-hydroxybutyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid

C18H29F3O6S — CID 166895869

IUPAC4-[5-(2-ethyl-2-hydroxybutyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
SMILESCCC(O)(CC)CC1CC2CC1CC2C(=O)OCCC(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C18H29F3O6S/c1-3-17(23,4-2)10-13-8-12-7-11(13)9-14(12)16(22)27-6-5-15(19)18(20,21)28(24,25)26/h11-15,23H,3-10H2,1-2H3,(H,24,25,26)
InChIKeyVILLRQKQQOPMPV-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.34
Rot. Bonds10

About 4-[5-(2-ethyl-2-hydroxybutyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid

4-[5-(2-ethyl-2-hydroxybutyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid (PubChem CID 166895869) has the molecular formula C18H29F3O6S and a molecular weight of 430.49 g/mol. Its IUPAC name is 4-[5-(2-ethyl-2-hydroxybutyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[5-(2-ethyl-2-hydroxybutyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
PubChem CID166895869
Molecular FormulaC18H29F3O6S
Molecular Weight430.49 g/mol
Exact Mass430.16
IUPAC Name4-[5-(2-ethyl-2-hydroxybutyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
SMILESCCC(O)(CC)CC1CC2CC1CC2C(=O)OCCC(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C18H29F3O6S/c1-3-17(23,4-2)10-13-8-12-7-11(13)9-14(12)16(22)27-6-5-15(19)18(20,21)28(24,25)26/h11-15,23H,3-10H2,1-2H3,(H,24,25,26)
InChIKeyVILLRQKQQOPMPV-UHFFFAOYSA-N
XLogP3.34
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[5-(2-ethyl-2-hydroxybutyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?
The IUPAC name of 4-[5-(2-ethyl-2-hydroxybutyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid (CID 166895869) is 4-[5-(2-ethyl-2-hydroxybutyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-[5-(2-ethyl-2-hydroxybutyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?
The canonical SMILES for 4-[5-(2-ethyl-2-hydroxybutyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid is CCC(O)(CC)CC1CC2CC1CC2C(=O)OCCC(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 4-[5-(2-ethyl-2-hydroxybutyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?
The InChIKey is VILLRQKQQOPMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3O6S/c1-3-17(23,4-2)10-13-8-12-7-11(13)9-14(12)16(22)27-6-5-15(19)18(20,21)28(24,25)26/h11-15,23H,3-10H2,1-2H3,(H,24,25,26).
What are the key properties of 4-[5-(2-ethyl-2-hydroxybutyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?
4-[5-(2-ethyl-2-hydroxybutyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid has a molecular weight of 430.49 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-ethyl-2-hydroxybutyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid is sourced from PubChem (CID 166895869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).