(6-methoxy-8-methyl-7-sulfanyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate

C13H13F3O4S2 — CID 143810759

IUPAC(6-methoxy-8-methyl-7-sulfanyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate
SMILESCOc1cc2c(c(C)c1S)C=C(OS(=O)(=O)C(F)(F)F)CC2
InChIInChI=1S/C13H13F3O4S2/c1-7-10-6-9(20-22(17,18)13(14,15)16)4-3-8(10)5-11(19-2)12(7)21/h5-6,21H,3-4H2,1-2H3
InChIKeyRDNWRRHVVRGKMP-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.45
Rot. Bonds3

About (6-methoxy-8-methyl-7-sulfanyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate

(6-methoxy-8-methyl-7-sulfanyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 143810759) has the molecular formula C13H13F3O4S2 and a molecular weight of 354.37 g/mol. Its IUPAC name is (6-methoxy-8-methyl-7-sulfanyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-methoxy-8-methyl-7-sulfanyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate
PubChem CID143810759
Molecular FormulaC13H13F3O4S2
Molecular Weight354.37 g/mol
Exact Mass354.02
IUPAC Name(6-methoxy-8-methyl-7-sulfanyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate
SMILESCOc1cc2c(c(C)c1S)C=C(OS(=O)(=O)C(F)(F)F)CC2
InChIInChI=1S/C13H13F3O4S2/c1-7-10-6-9(20-22(17,18)13(14,15)16)4-3-8(10)5-11(19-2)12(7)21/h5-6,21H,3-4H2,1-2H3
InChIKeyRDNWRRHVVRGKMP-UHFFFAOYSA-N
XLogP3.45
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-methoxy-8-methyl-7-sulfanyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (6-methoxy-8-methyl-7-sulfanyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate (CID 143810759) is (6-methoxy-8-methyl-7-sulfanyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-methoxy-8-methyl-7-sulfanyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-methoxy-8-methyl-7-sulfanyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate is COc1cc2c(c(C)c1S)C=C(OS(=O)(=O)C(F)(F)F)CC2.
What is the InChIKey of (6-methoxy-8-methyl-7-sulfanyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is RDNWRRHVVRGKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O4S2/c1-7-10-6-9(20-22(17,18)13(14,15)16)4-3-8(10)5-11(19-2)12(7)21/h5-6,21H,3-4H2,1-2H3.
What are the key properties of (6-methoxy-8-methyl-7-sulfanyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate?
(6-methoxy-8-methyl-7-sulfanyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate has a molecular weight of 354.37 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-8-methyl-7-sulfanyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 143810759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).