4-[3-(3-ethyl-3-hydroxypentyl)bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid

C21H35F3O6S — CID 166895928

IUPAC4-[3-(3-ethyl-3-hydroxypentyl)bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
SMILESCCC(O)(CC)CCC1CC2CCCC(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)(C2)C1
InChIInChI=1S/C21H35F3O6S/c1-3-20(26,4-2)10-7-16-12-15-6-5-9-19(13-15,14-16)18(25)30-11-8-17(22)21(23,24)31(27,28)29/h15-17,26H,3-14H2,1-2H3,(H,27,28,29)
InChIKeyBYWYUWRQQVVTHZ-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.66
Rot. Bonds11

About 4-[3-(3-ethyl-3-hydroxypentyl)bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid

4-[3-(3-ethyl-3-hydroxypentyl)bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid (PubChem CID 166895928) has the molecular formula C21H35F3O6S and a molecular weight of 472.57 g/mol. Its IUPAC name is 4-[3-(3-ethyl-3-hydroxypentyl)bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[3-(3-ethyl-3-hydroxypentyl)bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
PubChem CID166895928
Molecular FormulaC21H35F3O6S
Molecular Weight472.57 g/mol
Exact Mass472.21
IUPAC Name4-[3-(3-ethyl-3-hydroxypentyl)bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
SMILESCCC(O)(CC)CCC1CC2CCCC(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)(C2)C1
InChIInChI=1S/C21H35F3O6S/c1-3-20(26,4-2)10-7-16-12-15-6-5-9-19(13-15,14-16)18(25)30-11-8-17(22)21(23,24)31(27,28)29/h15-17,26H,3-14H2,1-2H3,(H,27,28,29)
InChIKeyBYWYUWRQQVVTHZ-UHFFFAOYSA-N
XLogP4.66
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.66
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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Related Compounds

sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid
CID 175782295
4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 122692800
1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid
CID 170545452
4-(1,3-diethyl-5-methylcyclohexanecarbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 90071065
1,1,2-trifluoro-4-(1,2,2,3-tetramethylcyclopentanecarbonyl)oxybutane-1-sulfonic acid
CID 166590295
4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid
CID 177070547
1,1,2-trifluoro-4-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)butane-1-sulfonic acid
CID 123652796
4-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octane-3-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 166895714
4-[5-(2-ethyl-2-hydroxybutyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 166895869
methyl 3-ethylbicyclo[3.3.1]nonane-1-carboxylate
CID 123912108
3-fluoropentyl adamantane-1-carboxylate
CID 131973007
4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonic acid
CID 88856240

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-ethyl-3-hydroxypentyl)bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?
The IUPAC name of 4-[3-(3-ethyl-3-hydroxypentyl)bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid (CID 166895928) is 4-[3-(3-ethyl-3-hydroxypentyl)bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-[3-(3-ethyl-3-hydroxypentyl)bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?
The canonical SMILES for 4-[3-(3-ethyl-3-hydroxypentyl)bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid is CCC(O)(CC)CCC1CC2CCCC(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)(C2)C1.
What is the InChIKey of 4-[3-(3-ethyl-3-hydroxypentyl)bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?
The InChIKey is BYWYUWRQQVVTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35F3O6S/c1-3-20(26,4-2)10-7-16-12-15-6-5-9-19(13-15,14-16)18(25)30-11-8-17(22)21(23,24)31(27,28)29/h15-17,26H,3-14H2,1-2H3,(H,27,28,29).
What are the key properties of 4-[3-(3-ethyl-3-hydroxypentyl)bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?
4-[3-(3-ethyl-3-hydroxypentyl)bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid has a molecular weight of 472.57 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-ethyl-3-hydroxypentyl)bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid is sourced from PubChem (CID 166895928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).