(2-methoxy-1-naphthalen-1-ylthiolan-1-yl) trifluoromethanesulfonate

C16H17F3O4S2 — CID 57292018

IUPAC(2-methoxy-1-naphthalen-1-ylthiolan-1-yl) trifluoromethanesulfonate
SMILESCOC1CCCS1(OS(=O)(=O)C(F)(F)F)c1cccc2ccccc12
InChIInChI=1S/C16H17F3O4S2/c1-22-15-10-5-11-24(15,23-25(20,21)16(17,18)19)14-9-4-7-12-6-2-3-8-13(12)14/h2-4,6-9,15H,5,10-11H2,1H3
InChIKeyHKDJAHOAMRXOEU-UHFFFAOYSA-N
MW394.44 g/mol
LogP4.55
Rot. Bonds4

About (2-methoxy-1-naphthalen-1-ylthiolan-1-yl) trifluoromethanesulfonate

(2-methoxy-1-naphthalen-1-ylthiolan-1-yl) trifluoromethanesulfonate (PubChem CID 57292018) has the molecular formula C16H17F3O4S2 and a molecular weight of 394.44 g/mol. Its IUPAC name is (2-methoxy-1-naphthalen-1-ylthiolan-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methoxy-1-naphthalen-1-ylthiolan-1-yl) trifluoromethanesulfonate
PubChem CID57292018
Molecular FormulaC16H17F3O4S2
Molecular Weight394.44 g/mol
Exact Mass394.05
IUPAC Name(2-methoxy-1-naphthalen-1-ylthiolan-1-yl) trifluoromethanesulfonate
SMILESCOC1CCCS1(OS(=O)(=O)C(F)(F)F)c1cccc2ccccc12
InChIInChI=1S/C16H17F3O4S2/c1-22-15-10-5-11-24(15,23-25(20,21)16(17,18)19)14-9-4-7-12-6-2-3-8-13(12)14/h2-4,6-9,15H,5,10-11H2,1H3
InChIKeyHKDJAHOAMRXOEU-UHFFFAOYSA-N
XLogP4.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-1-naphthalen-1-ylthiolan-1-yl) trifluoromethanesulfonate?
The IUPAC name of (2-methoxy-1-naphthalen-1-ylthiolan-1-yl) trifluoromethanesulfonate (CID 57292018) is (2-methoxy-1-naphthalen-1-ylthiolan-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-methoxy-1-naphthalen-1-ylthiolan-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-methoxy-1-naphthalen-1-ylthiolan-1-yl) trifluoromethanesulfonate is COC1CCCS1(OS(=O)(=O)C(F)(F)F)c1cccc2ccccc12.
What is the InChIKey of (2-methoxy-1-naphthalen-1-ylthiolan-1-yl) trifluoromethanesulfonate?
The InChIKey is HKDJAHOAMRXOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O4S2/c1-22-15-10-5-11-24(15,23-25(20,21)16(17,18)19)14-9-4-7-12-6-2-3-8-13(12)14/h2-4,6-9,15H,5,10-11H2,1H3.
What are the key properties of (2-methoxy-1-naphthalen-1-ylthiolan-1-yl) trifluoromethanesulfonate?
(2-methoxy-1-naphthalen-1-ylthiolan-1-yl) trifluoromethanesulfonate has a molecular weight of 394.44 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-1-naphthalen-1-ylthiolan-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 57292018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).