benzyl hexanoate;trifluoromethanesulfonic acid

C14H19F3O5S — CID 175173676

IUPACbenzyl hexanoate;trifluoromethanesulfonic acid
SMILESCCCCCC(=O)OCc1ccccc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C13H18O2.CHF3O3S/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12;2-1(3,4)8(5,6)7/h4,6-9H,2-3,5,10-11H2,1H3;(H,5,6,7)
InChIKeyMSOMRQVSKZJYEP-UHFFFAOYSA-N
MW356.36 g/mol
LogP3.70
Rot. Bonds6

About benzyl hexanoate;trifluoromethanesulfonic acid

benzyl hexanoate;trifluoromethanesulfonic acid (PubChem CID 175173676) has the molecular formula C14H19F3O5S and a molecular weight of 356.36 g/mol. Its IUPAC name is benzyl hexanoate;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebenzyl hexanoate;trifluoromethanesulfonic acid
PubChem CID175173676
Molecular FormulaC14H19F3O5S
Molecular Weight356.36 g/mol
Exact Mass356.09
IUPAC Namebenzyl hexanoate;trifluoromethanesulfonic acid
SMILESCCCCCC(=O)OCc1ccccc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C13H18O2.CHF3O3S/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12;2-1(3,4)8(5,6)7/h4,6-9H,2-3,5,10-11H2,1H3;(H,5,6,7)
InChIKeyMSOMRQVSKZJYEP-UHFFFAOYSA-N
XLogP3.70
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

benzyl heptadecanoate
CID 522569
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
7-aminoheptanoic acid;benzyl octanoate
CID 160732749
benzyl 12-methoxyoctadecanoate
CID 174381311
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl 5-(trifluoromethoxy)pentanoate
CID 163279648
benzyl 6-hydroxydecanoate
CID 154601453
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
6-oxo-6-phenylmethoxyhexanoate;tetrabutylazanium
CID 14479936
benzyl 12-oxotridecanoate
CID 21035822
benzyl 5-hydroxypentanoate
CID 19788674

Frequently Asked Questions

What is the IUPAC name of benzyl hexanoate;trifluoromethanesulfonic acid?
The IUPAC name of benzyl hexanoate;trifluoromethanesulfonic acid (CID 175173676) is benzyl hexanoate;trifluoromethanesulfonic acid.
What is the SMILES notation for benzyl hexanoate;trifluoromethanesulfonic acid?
The canonical SMILES for benzyl hexanoate;trifluoromethanesulfonic acid is CCCCCC(=O)OCc1ccccc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of benzyl hexanoate;trifluoromethanesulfonic acid?
The InChIKey is MSOMRQVSKZJYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.CHF3O3S/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12;2-1(3,4)8(5,6)7/h4,6-9H,2-3,5,10-11H2,1H3;(H,5,6,7).
What are the key properties of benzyl hexanoate;trifluoromethanesulfonic acid?
benzyl hexanoate;trifluoromethanesulfonic acid has a molecular weight of 356.36 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl hexanoate;trifluoromethanesulfonic acid is sourced from PubChem (CID 175173676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).