(3,7-dibromo-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;3,7-dibromonaphthalene-2,6-diol;trifluoromethylsulfonyl trifluoromethanesulfonate

C24H13Br4F9O10S3 — CID 159303237

IUPAC(3,7-dibromo-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;3,7-dibromonaphthalene-2,6-diol;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCc1cc2cc(Br)c(OS(=O)(=O)C(F)(F)F)cc2cc1Br.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.Oc1cc2cc(Br)c(O)cc2cc1Br
InChIInChI=1S/C12H7Br2F3O3S.C10H6Br2O2.C2F6O5S2/c1-6-2-7-4-10(14)11(5-8(7)3-9(6)13)20-21(18,19)12(15,16)17;11-7-1-5-3-10(14)8(12)2-6(5)4-9(7)13;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h2-5H,1H3;1-4,13-14H;
InChIKeyLBPCADVKGAWENN-UHFFFAOYSA-N
MW1048.16 g/mol
LogP9.38
Rot. Bonds4

About (3,7-dibromo-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;3,7-dibromonaphthalene-2,6-diol;trifluoromethylsulfonyl trifluoromethanesulfonate

(3,7-dibromo-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;3,7-dibromonaphthalene-2,6-diol;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 159303237) has the molecular formula C24H13Br4F9O10S3 and a molecular weight of 1048.16 g/mol. Its IUPAC name is (3,7-dibromo-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;3,7-dibromonaphthalene-2,6-diol;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,7-dibromo-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;3,7-dibromonaphthalene-2,6-diol;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID159303237
Molecular FormulaC24H13Br4F9O10S3
Molecular Weight1048.16 g/mol
Exact Mass1043.63
IUPAC Name(3,7-dibromo-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;3,7-dibromonaphthalene-2,6-diol;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCc1cc2cc(Br)c(OS(=O)(=O)C(F)(F)F)cc2cc1Br.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.Oc1cc2cc(Br)c(O)cc2cc1Br
InChIInChI=1S/C12H7Br2F3O3S.C10H6Br2O2.C2F6O5S2/c1-6-2-7-4-10(14)11(5-8(7)3-9(6)13)20-21(18,19)12(15,16)17;11-7-1-5-3-10(14)8(12)2-6(5)4-9(7)13;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h2-5H,1H3;1-4,13-14H;
InChIKeyLBPCADVKGAWENN-UHFFFAOYSA-N
XLogP9.38
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.16
LogP ≤ 59.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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[3,7-bis(methylsulfanyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
CID 71486364
(2-bromo-4-iodophenyl) trifluoromethanesulfonate
CID 138967530
[4-bromo-5-(bromomethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87367295
[4-bromo-2-(2,3-dihydroxypropylamino)-5-methylphenyl] trifluoromethanesulfonate
CID 168594883
[6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate
CID 11092040
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
[7-hexyl-3-(6-hexyl-3-methylnaphthalen-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 159084933
2-methyl-4-(4-propylphenyl)phenol;[2-methyl-4-(4-propylphenyl)phenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 158365524
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
(5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate
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Frequently Asked Questions

What is the IUPAC name of (3,7-dibromo-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;3,7-dibromonaphthalene-2,6-diol;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of (3,7-dibromo-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;3,7-dibromonaphthalene-2,6-diol;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 159303237) is (3,7-dibromo-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;3,7-dibromonaphthalene-2,6-diol;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for (3,7-dibromo-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;3,7-dibromonaphthalene-2,6-diol;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for (3,7-dibromo-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;3,7-dibromonaphthalene-2,6-diol;trifluoromethylsulfonyl trifluoromethanesulfonate is Cc1cc2cc(Br)c(OS(=O)(=O)C(F)(F)F)cc2cc1Br.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.Oc1cc2cc(Br)c(O)cc2cc1Br.
What is the InChIKey of (3,7-dibromo-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;3,7-dibromonaphthalene-2,6-diol;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is LBPCADVKGAWENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2F3O3S.C10H6Br2O2.C2F6O5S2/c1-6-2-7-4-10(14)11(5-8(7)3-9(6)13)20-21(18,19)12(15,16)17;11-7-1-5-3-10(14)8(12)2-6(5)4-9(7)13;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h2-5H,1H3;1-4,13-14H;.
What are the key properties of (3,7-dibromo-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;3,7-dibromonaphthalene-2,6-diol;trifluoromethylsulfonyl trifluoromethanesulfonate?
(3,7-dibromo-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;3,7-dibromonaphthalene-2,6-diol;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 1048.16 g/mol, XLogP of 9.38, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dibromo-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;3,7-dibromonaphthalene-2,6-diol;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 159303237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).