(2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate

C13H11F3O3S — CID 135045416

IUPAC(2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate
SMILESCc1ccc2c(C)cccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H11F3O3S/c1-8-4-3-5-11-10(8)7-6-9(2)12(11)19-20(17,18)13(14,15)16/h3-7H,1-2H3
InChIKeyOSMZXEPFLXLDMW-UHFFFAOYSA-N
MW304.29 g/mol
LogP3.69
Rot. Bonds2

About (2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate

(2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate (PubChem CID 135045416) has the molecular formula C13H11F3O3S and a molecular weight of 304.29 g/mol. Its IUPAC name is (2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate
PubChem CID135045416
Molecular FormulaC13H11F3O3S
Molecular Weight304.29 g/mol
Exact Mass304.04
IUPAC Name(2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate
SMILESCc1ccc2c(C)cccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H11F3O3S/c1-8-4-3-5-11-10(8)7-6-9(2)12(11)19-20(17,18)13(14,15)16/h3-7H,1-2H3
InChIKeyOSMZXEPFLXLDMW-UHFFFAOYSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-cyano-6-methylphenyl) trifluoromethanesulfonate
CID 19771838
(3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate
CID 86674164
(1-methyl-7-propan-2-ylphenanthren-9-yl) trifluoromethanesulfonate
CID 175484363
(4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate
CID 101000252
(2,6-ditert-butylphenyl) trifluoromethanesulfonate
CID 87391356
(10-chloroanthracen-9-yl) trifluoromethanesulfonate
CID 118536165
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
(2-amino-3-methylphenyl) trifluoromethanesulfonate
CID 91659005
[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 15213985
1,5-dimethylnaphthalene
CID 162159355
bis(2,6-dimethylphenyl) sulfate
CID 150501347
[17,19-dihydroxy-7,18-dimethyl-8-(trifluoromethylsulfonyloxy)-6-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaenyl] trifluoromethanesulfonate
CID 153369876

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate (CID 135045416) is (2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate is Cc1ccc2c(C)cccc2c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate?
The InChIKey is OSMZXEPFLXLDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O3S/c1-8-4-3-5-11-10(8)7-6-9(2)12(11)19-20(17,18)13(14,15)16/h3-7H,1-2H3.
What are the key properties of (2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate?
(2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate has a molecular weight of 304.29 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 135045416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).