1-butoxynaphthalene;thiophene;trifluoromethanesulfonic acid

C19H21F3O4S2 — CID 174980094

IUPAC1-butoxynaphthalene;thiophene;trifluoromethanesulfonic acid
SMILESCCCCOc1cccc2ccccc12.O=S(=O)(O)C(F)(F)F.c1ccsc1
InChIInChI=1S/C14H16O.C4H4S.CHF3O3S/c1-2-3-11-15-14-10-6-8-12-7-4-5-9-13(12)14;1-2-4-5-3-1;2-1(3,4)8(5,6)7/h4-10H,2-3,11H2,1H3;1-4H;(H,5,6,7)
InChIKeyAUZYXBULPJDIFI-UHFFFAOYSA-N
MW434.50 g/mol
LogP6.16
Rot. Bonds4

About 1-butoxynaphthalene;thiophene;trifluoromethanesulfonic acid

1-butoxynaphthalene;thiophene;trifluoromethanesulfonic acid (PubChem CID 174980094) has the molecular formula C19H21F3O4S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-butoxynaphthalene;thiophene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-butoxynaphthalene;thiophene;trifluoromethanesulfonic acid
PubChem CID174980094
Molecular FormulaC19H21F3O4S2
Molecular Weight434.50 g/mol
Exact Mass434.08
IUPAC Name1-butoxynaphthalene;thiophene;trifluoromethanesulfonic acid
SMILESCCCCOc1cccc2ccccc12.O=S(=O)(O)C(F)(F)F.c1ccsc1
InChIInChI=1S/C14H16O.C4H4S.CHF3O3S/c1-2-3-11-15-14-10-6-8-12-7-4-5-9-13(12)14;1-2-4-5-3-1;2-1(3,4)8(5,6)7/h4-10H,2-3,11H2,1H3;1-4H;(H,5,6,7)
InChIKeyAUZYXBULPJDIFI-UHFFFAOYSA-N
XLogP6.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 56.16
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

3-butoxy-2-naphthalen-1-ylthiophene;trifluoromethanesulfonic acid
CID 174882352
1-butoxynaphthalene
CID 13262700
1-butoxynaphthalene;pentane-1,5-diol
CID 67747662
1-(2-propylsulfonylethoxy)naphthalene
CID 106732634
N-butyl-4-naphthalen-1-yloxybutan-1-amine
CID 2249724
butyl naphthalen-1-yl sulfate
CID 154488689
5-pentoxynaphthalen-2-ol
CID 22144275
butyl N-(2-naphthalen-1-yloxyethyl)carbamate
CID 19174706
3-methylbuta-1,2-diene;1-pentoxynaphthalene
CID 174706158
2-butoxybenzenesulfonic acid
CID 22564598
1,4-dibutoxynaphthalene
CID 22016411
naphthalen-1-amine;trifluoromethanesulfonic acid
CID 175237675

Frequently Asked Questions

What is the IUPAC name of 1-butoxynaphthalene;thiophene;trifluoromethanesulfonic acid?
The IUPAC name of 1-butoxynaphthalene;thiophene;trifluoromethanesulfonic acid (CID 174980094) is 1-butoxynaphthalene;thiophene;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-butoxynaphthalene;thiophene;trifluoromethanesulfonic acid?
The canonical SMILES for 1-butoxynaphthalene;thiophene;trifluoromethanesulfonic acid is CCCCOc1cccc2ccccc12.O=S(=O)(O)C(F)(F)F.c1ccsc1.
What is the InChIKey of 1-butoxynaphthalene;thiophene;trifluoromethanesulfonic acid?
The InChIKey is AUZYXBULPJDIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O.C4H4S.CHF3O3S/c1-2-3-11-15-14-10-6-8-12-7-4-5-9-13(12)14;1-2-4-5-3-1;2-1(3,4)8(5,6)7/h4-10H,2-3,11H2,1H3;1-4H;(H,5,6,7).
What are the key properties of 1-butoxynaphthalene;thiophene;trifluoromethanesulfonic acid?
1-butoxynaphthalene;thiophene;trifluoromethanesulfonic acid has a molecular weight of 434.50 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxynaphthalene;thiophene;trifluoromethanesulfonic acid is sourced from PubChem (CID 174980094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).