1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-1-enoxyadamantane-1-carbonyl)oxypropane-1-sulfonic acid

C18H23F5O6S — CID 159002475

IUPAC1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-1-enoxyadamantane-1-carbonyl)oxypropane-1-sulfonic acid
SMILESCC=COC1(C)C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)(C3)C2
InChIInChI=1S/C18H23F5O6S/c1-3-4-28-15(2)11-5-10-6-12(15)9-16(7-10,8-11)14(24)29-13(17(19,20)21)18(22,23)30(25,26)27/h3-4,10-13H,5-9H2,1-2H3,(H,25,26,27)
InChIKeyLQFGVAPAHZMJCX-UHFFFAOYSA-N
MW462.43 g/mol
LogP4.08
Rot. Bonds6

About 1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-1-enoxyadamantane-1-carbonyl)oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-1-enoxyadamantane-1-carbonyl)oxypropane-1-sulfonic acid (PubChem CID 159002475) has the molecular formula C18H23F5O6S and a molecular weight of 462.43 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-1-enoxyadamantane-1-carbonyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-1-enoxyadamantane-1-carbonyl)oxypropane-1-sulfonic acid
PubChem CID159002475
Molecular FormulaC18H23F5O6S
Molecular Weight462.43 g/mol
Exact Mass462.11
IUPAC Name1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-1-enoxyadamantane-1-carbonyl)oxypropane-1-sulfonic acid
SMILESCC=COC1(C)C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)(C3)C2
InChIInChI=1S/C18H23F5O6S/c1-3-4-28-15(2)11-5-10-6-12(15)9-16(7-10,8-11)14(24)29-13(17(19,20)21)18(22,23)30(25,26)27/h3-4,10-13H,5-9H2,1-2H3,(H,25,26,27)
InChIKeyLQFGVAPAHZMJCX-UHFFFAOYSA-N
XLogP4.08
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-1-enoxyadamantane-1-carbonyl)oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-1-enoxyadamantane-1-carbonyl)oxypropane-1-sulfonic acid (CID 159002475) is 1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-1-enoxyadamantane-1-carbonyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-1-enoxyadamantane-1-carbonyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-1-enoxyadamantane-1-carbonyl)oxypropane-1-sulfonic acid is CC=COC1(C)C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)(C3)C2.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-1-enoxyadamantane-1-carbonyl)oxypropane-1-sulfonic acid?
The InChIKey is LQFGVAPAHZMJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F5O6S/c1-3-4-28-15(2)11-5-10-6-12(15)9-16(7-10,8-11)14(24)29-13(17(19,20)21)18(22,23)30(25,26)27/h3-4,10-13H,5-9H2,1-2H3,(H,25,26,27).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-1-enoxyadamantane-1-carbonyl)oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-1-enoxyadamantane-1-carbonyl)oxypropane-1-sulfonic acid has a molecular weight of 462.43 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-1-enoxyadamantane-1-carbonyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 159002475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).