1,1,3,3,3-pentafluoro-2-[3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carbonyl]oxypropane-1-sulfonic acid

C19H23F5O6S — CID 129070122

IUPAC1,1,3,3,3-pentafluoro-2-[3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carbonyl]oxypropane-1-sulfonic acid
SMILESC=C(C)C(=O)CC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)(C3)C2
InChIInChI=1S/C19H23F5O6S/c1-10(2)13(25)8-16-4-11-3-12(5-16)7-17(6-11,9-16)15(26)30-14(18(20,21)22)19(23,24)31(27,28)29/h11-12,14H,1,3-9H2,2H3,(H,27,28,29)
InChIKeyPLFFVTIGAQMCHU-UHFFFAOYSA-N
MW474.44 g/mol
LogP4.06
Rot. Bonds7

About 1,1,3,3,3-pentafluoro-2-[3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carbonyl]oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 129070122) has the molecular formula C19H23F5O6S and a molecular weight of 474.44 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carbonyl]oxypropane-1-sulfonic acid
PubChem CID129070122
Molecular FormulaC19H23F5O6S
Molecular Weight474.44 g/mol
Exact Mass474.11
IUPAC Name1,1,3,3,3-pentafluoro-2-[3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carbonyl]oxypropane-1-sulfonic acid
SMILESC=C(C)C(=O)CC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)(C3)C2
InChIInChI=1S/C19H23F5O6S/c1-10(2)13(25)8-16-4-11-3-12(5-16)7-17(6-11,9-16)15(26)30-14(18(20,21)22)19(23,24)31(27,28)29/h11-12,14H,1,3-9H2,2H3,(H,27,28,29)
InChIKeyPLFFVTIGAQMCHU-UHFFFAOYSA-N
XLogP4.06
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-[3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carbonyl]oxypropane-1-sulfonic acid (CID 129070122) is 1,1,3,3,3-pentafluoro-2-[3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carbonyl]oxypropane-1-sulfonic acid is C=C(C)C(=O)CC12CC3CC(C1)CC(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-[3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is PLFFVTIGAQMCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F5O6S/c1-10(2)13(25)8-16-4-11-3-12(5-16)7-17(6-11,9-16)15(26)30-14(18(20,21)22)19(23,24)31(27,28)29/h11-12,14H,1,3-9H2,2H3,(H,27,28,29).
What are the key properties of 1,1,3,3,3-pentafluoro-2-[3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carbonyl]oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-[3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 474.44 g/mol, XLogP of 4.06, 7 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-[3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 129070122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).