6-octylnaphthalen-2-ol;trifluoromethanesulfonic acid

C19H25F3O4S — CID 88501838

IUPAC6-octylnaphthalen-2-ol;trifluoromethanesulfonic acid
SMILESCCCCCCCCc1ccc2cc(O)ccc2c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C18H24O.CHF3O3S/c1-2-3-4-5-6-7-8-15-9-10-17-14-18(19)12-11-16(17)13-15;2-1(3,4)8(5,6)7/h9-14,19H,2-8H2,1H3;(H,5,6,7)
InChIKeyMWOXJSWATZEOAA-UHFFFAOYSA-N
MW406.47 g/mol
LogP5.84
Rot. Bonds7

About 6-octylnaphthalen-2-ol;trifluoromethanesulfonic acid

6-octylnaphthalen-2-ol;trifluoromethanesulfonic acid (PubChem CID 88501838) has the molecular formula C19H25F3O4S and a molecular weight of 406.47 g/mol. Its IUPAC name is 6-octylnaphthalen-2-ol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name6-octylnaphthalen-2-ol;trifluoromethanesulfonic acid
PubChem CID88501838
Molecular FormulaC19H25F3O4S
Molecular Weight406.47 g/mol
Exact Mass406.14
IUPAC Name6-octylnaphthalen-2-ol;trifluoromethanesulfonic acid
SMILESCCCCCCCCc1ccc2cc(O)ccc2c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C18H24O.CHF3O3S/c1-2-3-4-5-6-7-8-15-9-10-17-14-18(19)12-11-16(17)13-15;2-1(3,4)8(5,6)7/h9-14,19H,2-8H2,1H3;(H,5,6,7)
InChIKeyMWOXJSWATZEOAA-UHFFFAOYSA-N
XLogP5.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

6-tridecylnaphthalene-2-sulfonic acid
CID 101315100
bis(1-dodecyl-4-iodobenzene);bis(trifluoromethanesulfonic acid)
CID 171930326
3,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319649
3,7-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319819
ethane;6-propylnaphthalen-2-ol
CID 171088500
3,7-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319195
[7-hexyl-3-(6-hexyl-3-methylnaphthalen-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 159084933
2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid
CID 101291386
2-(4-hydroxyphenoxy)-4-nonylbenzenesulfonic acid
CID 101294205
tricosane;trifluoromethanesulfonic acid
CID 161255361
ethane;2-hexylnaphthalene
CID 142191207
2-octylanthracene
CID 23131226

Frequently Asked Questions

What is the IUPAC name of 6-octylnaphthalen-2-ol;trifluoromethanesulfonic acid?
The IUPAC name of 6-octylnaphthalen-2-ol;trifluoromethanesulfonic acid (CID 88501838) is 6-octylnaphthalen-2-ol;trifluoromethanesulfonic acid.
What is the SMILES notation for 6-octylnaphthalen-2-ol;trifluoromethanesulfonic acid?
The canonical SMILES for 6-octylnaphthalen-2-ol;trifluoromethanesulfonic acid is CCCCCCCCc1ccc2cc(O)ccc2c1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 6-octylnaphthalen-2-ol;trifluoromethanesulfonic acid?
The InChIKey is MWOXJSWATZEOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O.CHF3O3S/c1-2-3-4-5-6-7-8-15-9-10-17-14-18(19)12-11-16(17)13-15;2-1(3,4)8(5,6)7/h9-14,19H,2-8H2,1H3;(H,5,6,7).
What are the key properties of 6-octylnaphthalen-2-ol;trifluoromethanesulfonic acid?
6-octylnaphthalen-2-ol;trifluoromethanesulfonic acid has a molecular weight of 406.47 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octylnaphthalen-2-ol;trifluoromethanesulfonic acid is sourced from PubChem (CID 88501838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).