3-butoxy-2-naphthalen-1-ylthiophene;trifluoromethanesulfonic acid

C19H19F3O4S2 — CID 174882352

IUPAC3-butoxy-2-naphthalen-1-ylthiophene;trifluoromethanesulfonic acid
SMILESCCCCOc1ccsc1-c1cccc2ccccc12.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C18H18OS.CHF3O3S/c1-2-3-12-19-17-11-13-20-18(17)16-10-6-8-14-7-4-5-9-15(14)16;2-1(3,4)8(5,6)7/h4-11,13H,2-3,12H2,1H3;(H,5,6,7)
InChIKeyGVIBEEJTDPZVIX-UHFFFAOYSA-N
MW432.49 g/mol
LogP6.14
Rot. Bonds5

About 3-butoxy-2-naphthalen-1-ylthiophene;trifluoromethanesulfonic acid

3-butoxy-2-naphthalen-1-ylthiophene;trifluoromethanesulfonic acid (PubChem CID 174882352) has the molecular formula C19H19F3O4S2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 3-butoxy-2-naphthalen-1-ylthiophene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name3-butoxy-2-naphthalen-1-ylthiophene;trifluoromethanesulfonic acid
PubChem CID174882352
Molecular FormulaC19H19F3O4S2
Molecular Weight432.49 g/mol
Exact Mass432.07
IUPAC Name3-butoxy-2-naphthalen-1-ylthiophene;trifluoromethanesulfonic acid
SMILESCCCCOc1ccsc1-c1cccc2ccccc12.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C18H18OS.CHF3O3S/c1-2-3-12-19-17-11-13-20-18(17)16-10-6-8-14-7-4-5-9-15(14)16;2-1(3,4)8(5,6)7/h4-11,13H,2-3,12H2,1H3;(H,5,6,7)
InChIKeyGVIBEEJTDPZVIX-UHFFFAOYSA-N
XLogP6.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 56.14
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

1-butoxynaphthalene;thiophene;trifluoromethanesulfonic acid
CID 174980094
3-hexoxy-2-[3-(3-hexoxythiophen-2-yl)azulen-1-yl]thiophene
CID 86064294
1-butoxynaphthalene
CID 13262700
naphthalen-1-amine;trifluoromethanesulfonic acid
CID 175237675
1-butoxynaphthalene;pentane-1,5-diol
CID 67747662
2-butoxybenzenesulfonic acid
CID 22564598
1-(2-propylsulfonylethoxy)naphthalene
CID 106732634
1,4-dibutoxynaphthalene
CID 22016411
2,3-bis(4-octoxyphenyl)benzenethiol;trifluoromethanesulfonic acid
CID 173109220
butyl naphthalen-1-yl sulfate
CID 154488689
(4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid
CID 162622791
3-(2-butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 23102978

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-2-naphthalen-1-ylthiophene;trifluoromethanesulfonic acid?
The IUPAC name of 3-butoxy-2-naphthalen-1-ylthiophene;trifluoromethanesulfonic acid (CID 174882352) is 3-butoxy-2-naphthalen-1-ylthiophene;trifluoromethanesulfonic acid.
What is the SMILES notation for 3-butoxy-2-naphthalen-1-ylthiophene;trifluoromethanesulfonic acid?
The canonical SMILES for 3-butoxy-2-naphthalen-1-ylthiophene;trifluoromethanesulfonic acid is CCCCOc1ccsc1-c1cccc2ccccc12.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 3-butoxy-2-naphthalen-1-ylthiophene;trifluoromethanesulfonic acid?
The InChIKey is GVIBEEJTDPZVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS.CHF3O3S/c1-2-3-12-19-17-11-13-20-18(17)16-10-6-8-14-7-4-5-9-15(14)16;2-1(3,4)8(5,6)7/h4-11,13H,2-3,12H2,1H3;(H,5,6,7).
What are the key properties of 3-butoxy-2-naphthalen-1-ylthiophene;trifluoromethanesulfonic acid?
3-butoxy-2-naphthalen-1-ylthiophene;trifluoromethanesulfonic acid has a molecular weight of 432.49 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-2-naphthalen-1-ylthiophene;trifluoromethanesulfonic acid is sourced from PubChem (CID 174882352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).