[2-(4-butoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate

C19H21F3O4S2 — CID 150262999

IUPAC[2-(4-butoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate
SMILESCCCCOc1ccc(C2(OS(=O)(=O)C(F)(F)F)CCCS2)c2ccccc12
InChIInChI=1S/C19H21F3O4S2/c1-2-3-12-25-17-10-9-16(14-7-4-5-8-15(14)17)18(11-6-13-27-18)26-28(23,24)19(20,21)22/h4-5,7-10H,2-3,6,11-13H2,1H3
InChIKeyGBYCHTUFYUGSBF-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.56
Rot. Bonds7

About [2-(4-butoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate

[2-(4-butoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate (PubChem CID 150262999) has the molecular formula C19H21F3O4S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is [2-(4-butoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(4-butoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate
PubChem CID150262999
Molecular FormulaC19H21F3O4S2
Molecular Weight434.50 g/mol
Exact Mass434.08
IUPAC Name[2-(4-butoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate
SMILESCCCCOc1ccc(C2(OS(=O)(=O)C(F)(F)F)CCCS2)c2ccccc12
InChIInChI=1S/C19H21F3O4S2/c1-2-3-12-25-17-10-9-16(14-7-4-5-8-15(14)17)18(11-6-13-27-18)26-28(23,24)19(20,21)22/h4-5,7-10H,2-3,6,11-13H2,1H3
InChIKeyGBYCHTUFYUGSBF-UHFFFAOYSA-N
XLogP5.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-butoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(4-butoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate (CID 150262999) is [2-(4-butoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(4-butoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(4-butoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate is CCCCOc1ccc(C2(OS(=O)(=O)C(F)(F)F)CCCS2)c2ccccc12.
What is the InChIKey of [2-(4-butoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate?
The InChIKey is GBYCHTUFYUGSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3O4S2/c1-2-3-12-25-17-10-9-16(14-7-4-5-8-15(14)17)18(11-6-13-27-18)26-28(23,24)19(20,21)22/h4-5,7-10H,2-3,6,11-13H2,1H3.
What are the key properties of [2-(4-butoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate?
[2-(4-butoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate has a molecular weight of 434.50 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 150262999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).