benzene;cycloocta-1,5-diene;trifluoromethanesulfonic acid

C15H19F3O3S — CID 160685071

IUPACbenzene;cycloocta-1,5-diene;trifluoromethanesulfonic acid
SMILESC1=CCCC=CCC1.O=S(=O)(O)C(F)(F)F.c1ccccc1
InChIInChI=1S/C8H12.C6H6.CHF3O3S/c1-2-4-6-8-7-5-3-1;1-2-4-6-5-3-1;2-1(3,4)8(5,6)7/h1-2,7-8H,3-6H2;1-6H;(H,5,6,7)
InChIKeyROQQPGOVJJHHJO-UHFFFAOYSA-N
MW336.38 g/mol
LogP4.75
Rot. Bonds

About benzene;cycloocta-1,5-diene;trifluoromethanesulfonic acid

benzene;cycloocta-1,5-diene;trifluoromethanesulfonic acid (PubChem CID 160685071) has the molecular formula C15H19F3O3S and a molecular weight of 336.38 g/mol. Its IUPAC name is benzene;cycloocta-1,5-diene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebenzene;cycloocta-1,5-diene;trifluoromethanesulfonic acid
PubChem CID160685071
Molecular FormulaC15H19F3O3S
Molecular Weight336.38 g/mol
Exact Mass336.10
IUPAC Namebenzene;cycloocta-1,5-diene;trifluoromethanesulfonic acid
SMILESC1=CCCC=CCC1.O=S(=O)(O)C(F)(F)F.c1ccccc1
InChIInChI=1S/C8H12.C6H6.CHF3O3S/c1-2-4-6-8-7-5-3-1;1-2-4-6-5-3-1;2-1(3,4)8(5,6)7/h1-2,7-8H,3-6H2;1-6H;(H,5,6,7)
InChIKeyROQQPGOVJJHHJO-UHFFFAOYSA-N
XLogP4.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of benzene;cycloocta-1,5-diene;trifluoromethanesulfonic acid?
The IUPAC name of benzene;cycloocta-1,5-diene;trifluoromethanesulfonic acid (CID 160685071) is benzene;cycloocta-1,5-diene;trifluoromethanesulfonic acid.
What is the SMILES notation for benzene;cycloocta-1,5-diene;trifluoromethanesulfonic acid?
The canonical SMILES for benzene;cycloocta-1,5-diene;trifluoromethanesulfonic acid is C1=CCCC=CCC1.O=S(=O)(O)C(F)(F)F.c1ccccc1.
What is the InChIKey of benzene;cycloocta-1,5-diene;trifluoromethanesulfonic acid?
The InChIKey is ROQQPGOVJJHHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12.C6H6.CHF3O3S/c1-2-4-6-8-7-5-3-1;1-2-4-6-5-3-1;2-1(3,4)8(5,6)7/h1-2,7-8H,3-6H2;1-6H;(H,5,6,7).
What are the key properties of benzene;cycloocta-1,5-diene;trifluoromethanesulfonic acid?
benzene;cycloocta-1,5-diene;trifluoromethanesulfonic acid has a molecular weight of 336.38 g/mol, XLogP of 4.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cycloocta-1,5-diene;trifluoromethanesulfonic acid is sourced from PubChem (CID 160685071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).