(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl trifluoromethanesulfonate

C13H15F3O4S — CID 10041913

IUPAC(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)CCC(COS(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C13H15F3O4S/c1-19-12-5-4-10-6-9(2-3-11(10)7-12)8-20-21(17,18)13(14,15)16/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyVBMCMILPQYGINH-UHFFFAOYSA-N
MW324.32 g/mol
LogP2.67
Rot. Bonds4

About (6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl trifluoromethanesulfonate

(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl trifluoromethanesulfonate (PubChem CID 10041913) has the molecular formula C13H15F3O4S and a molecular weight of 324.32 g/mol. Its IUPAC name is (6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl trifluoromethanesulfonate
PubChem CID10041913
Molecular FormulaC13H15F3O4S
Molecular Weight324.32 g/mol
Exact Mass324.06
IUPAC Name(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)CCC(COS(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C13H15F3O4S/c1-19-12-5-4-10-6-9(2-3-11(10)7-12)8-20-21(17,18)13(14,15)16/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyVBMCMILPQYGINH-UHFFFAOYSA-N
XLogP2.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl trifluoromethanesulfonate?
The IUPAC name of (6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl trifluoromethanesulfonate (CID 10041913) is (6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl trifluoromethanesulfonate?
The canonical SMILES for (6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl trifluoromethanesulfonate is COc1ccc2c(c1)CCC(COS(=O)(=O)C(F)(F)F)C2.
What is the InChIKey of (6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl trifluoromethanesulfonate?
The InChIKey is VBMCMILPQYGINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4S/c1-19-12-5-4-10-6-9(2-3-11(10)7-12)8-20-21(17,18)13(14,15)16/h4-5,7,9H,2-3,6,8H2,1H3.
What are the key properties of (6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl trifluoromethanesulfonate?
(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl trifluoromethanesulfonate has a molecular weight of 324.32 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 10041913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).