methyl 6-(trifluoromethylsulfonyl)-7,8-dihydronaphthalene-2-carboxylate

C13H11F3O4S — CID 66663250

IUPACmethyl 6-(trifluoromethylsulfonyl)-7,8-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC(S(=O)(=O)C(F)(F)F)=C2
InChIInChI=1S/C13H11F3O4S/c1-20-12(17)10-3-2-9-7-11(5-4-8(9)6-10)21(18,19)13(14,15)16/h2-3,6-7H,4-5H2,1H3
InChIKeyVJFQPUWZRCXGJI-UHFFFAOYSA-N
MW320.29 g/mol
LogP2.69
Rot. Bonds2

About methyl 6-(trifluoromethylsulfonyl)-7,8-dihydronaphthalene-2-carboxylate

methyl 6-(trifluoromethylsulfonyl)-7,8-dihydronaphthalene-2-carboxylate (PubChem CID 66663250) has the molecular formula C13H11F3O4S and a molecular weight of 320.29 g/mol. Its IUPAC name is methyl 6-(trifluoromethylsulfonyl)-7,8-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(trifluoromethylsulfonyl)-7,8-dihydronaphthalene-2-carboxylate
PubChem CID66663250
Molecular FormulaC13H11F3O4S
Molecular Weight320.29 g/mol
Exact Mass320.03
IUPAC Namemethyl 6-(trifluoromethylsulfonyl)-7,8-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC(S(=O)(=O)C(F)(F)F)=C2
InChIInChI=1S/C13H11F3O4S/c1-20-12(17)10-3-2-9-7-11(5-4-8(9)6-10)21(18,19)13(14,15)16/h2-3,6-7H,4-5H2,1H3
InChIKeyVJFQPUWZRCXGJI-UHFFFAOYSA-N
XLogP2.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 7-methyl-5,6-dihydronaphthalene-2-carboxylate
CID 58055424
methyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 18998711
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
methyl 3-amino-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoate
CID 172616296
methyl (1R,10S)-13-tert-butylsulfonyliminotricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate
CID 71121114
methyl (2R)-2-amino-2,3-dihydro-1H-indene-5-carboxylate
CID 98007137
methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 9451992
methyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate
CID 88911410
ethane;methyl 4-(1,1-difluoro-2-methoxy-2-oxoethyl)benzoate
CID 143517115
methyl 4-(1,1-difluoropropyl)benzoate
CID 116991958
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate
CID 143638703

Frequently Asked Questions

What is the IUPAC name of methyl 6-(trifluoromethylsulfonyl)-7,8-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl 6-(trifluoromethylsulfonyl)-7,8-dihydronaphthalene-2-carboxylate (CID 66663250) is methyl 6-(trifluoromethylsulfonyl)-7,8-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-(trifluoromethylsulfonyl)-7,8-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-(trifluoromethylsulfonyl)-7,8-dihydronaphthalene-2-carboxylate is COC(=O)c1ccc2c(c1)CCC(S(=O)(=O)C(F)(F)F)=C2.
What is the InChIKey of methyl 6-(trifluoromethylsulfonyl)-7,8-dihydronaphthalene-2-carboxylate?
The InChIKey is VJFQPUWZRCXGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O4S/c1-20-12(17)10-3-2-9-7-11(5-4-8(9)6-10)21(18,19)13(14,15)16/h2-3,6-7H,4-5H2,1H3.
What are the key properties of methyl 6-(trifluoromethylsulfonyl)-7,8-dihydronaphthalene-2-carboxylate?
methyl 6-(trifluoromethylsulfonyl)-7,8-dihydronaphthalene-2-carboxylate has a molecular weight of 320.29 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(trifluoromethylsulfonyl)-7,8-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 66663250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).