but-3-enylcyclopentane;propane-2,2-diol;trifluoromethanesulfonic acid

C13H25F3O5S — CID 142318314

IUPACbut-3-enylcyclopentane;propane-2,2-diol;trifluoromethanesulfonic acid
SMILESC=CCCC1CCCC1.CC(C)(O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H16.C3H8O2.CHF3O3S/c1-2-3-6-9-7-4-5-8-9;1-3(2,4)5;2-1(3,4)8(5,6)7/h2,9H,1,3-8H2;4-5H,1-2H3;(H,5,6,7)
InChIKeyJMMABOOZZFYFCC-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.24
Rot. Bonds3

About but-3-enylcyclopentane;propane-2,2-diol;trifluoromethanesulfonic acid

but-3-enylcyclopentane;propane-2,2-diol;trifluoromethanesulfonic acid (PubChem CID 142318314) has the molecular formula C13H25F3O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is but-3-enylcyclopentane;propane-2,2-diol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebut-3-enylcyclopentane;propane-2,2-diol;trifluoromethanesulfonic acid
PubChem CID142318314
Molecular FormulaC13H25F3O5S
Molecular Weight350.40 g/mol
Exact Mass350.14
IUPAC Namebut-3-enylcyclopentane;propane-2,2-diol;trifluoromethanesulfonic acid
SMILESC=CCCC1CCCC1.CC(C)(O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H16.C3H8O2.CHF3O3S/c1-2-3-6-9-7-4-5-8-9;1-3(2,4)5;2-1(3,4)8(5,6)7/h2,9H,1,3-8H2;4-5H,1-2H3;(H,5,6,7)
InChIKeyJMMABOOZZFYFCC-UHFFFAOYSA-N
XLogP3.24
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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4-but-3-enylcyclohexan-1-one
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1,3-dicyclohexyl-2-methylsulfonylpropane-2-sulfonic acid
CID 139523819
1-cyclohexylhept-6-en-3-ol
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CID 53487174

Frequently Asked Questions

What is the IUPAC name of but-3-enylcyclopentane;propane-2,2-diol;trifluoromethanesulfonic acid?
The IUPAC name of but-3-enylcyclopentane;propane-2,2-diol;trifluoromethanesulfonic acid (CID 142318314) is but-3-enylcyclopentane;propane-2,2-diol;trifluoromethanesulfonic acid.
What is the SMILES notation for but-3-enylcyclopentane;propane-2,2-diol;trifluoromethanesulfonic acid?
The canonical SMILES for but-3-enylcyclopentane;propane-2,2-diol;trifluoromethanesulfonic acid is C=CCCC1CCCC1.CC(C)(O)O.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of but-3-enylcyclopentane;propane-2,2-diol;trifluoromethanesulfonic acid?
The InChIKey is JMMABOOZZFYFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16.C3H8O2.CHF3O3S/c1-2-3-6-9-7-4-5-8-9;1-3(2,4)5;2-1(3,4)8(5,6)7/h2,9H,1,3-8H2;4-5H,1-2H3;(H,5,6,7).
What are the key properties of but-3-enylcyclopentane;propane-2,2-diol;trifluoromethanesulfonic acid?
but-3-enylcyclopentane;propane-2,2-diol;trifluoromethanesulfonic acid has a molecular weight of 350.40 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enylcyclopentane;propane-2,2-diol;trifluoromethanesulfonic acid is sourced from PubChem (CID 142318314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).