[3,7-bis(methylsulfanyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate

C18H12F6O6S4 — CID 71486364

IUPAC[3,7-bis(methylsulfanyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
SMILESCSc1cc2cc3cc(OS(=O)(=O)C(F)(F)F)c(SC)cc3cc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H12F6O6S4/c1-31-15-7-11-3-10-6-14(30-34(27,28)18(22,23)24)16(32-2)8-12(10)4-9(11)5-13(15)29-33(25,26)17(19,20)21/h3-8H,1-2H3
InChIKeyDYVMRNAFEZVYTB-UHFFFAOYSA-N
MW566.54 g/mol
LogP5.89
Rot. Bonds6

About [3,7-bis(methylsulfanyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate

[3,7-bis(methylsulfanyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate (PubChem CID 71486364) has the molecular formula C18H12F6O6S4 and a molecular weight of 566.54 g/mol. Its IUPAC name is [3,7-bis(methylsulfanyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,7-bis(methylsulfanyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
PubChem CID71486364
Molecular FormulaC18H12F6O6S4
Molecular Weight566.54 g/mol
Exact Mass565.94
IUPAC Name[3,7-bis(methylsulfanyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
SMILESCSc1cc2cc3cc(OS(=O)(=O)C(F)(F)F)c(SC)cc3cc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H12F6O6S4/c1-31-15-7-11-3-10-6-14(30-34(27,28)18(22,23)24)16(32-2)8-12(10)4-9(11)5-13(15)29-33(25,26)17(19,20)21/h3-8H,1-2H3
InChIKeyDYVMRNAFEZVYTB-UHFFFAOYSA-N
XLogP5.89
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.54
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2-methylsulfanylphenyl) trifluoromethanesulfonate
CID 71444001
(2-iodo-3-methoxy-5-methylsulfanylphenyl) trifluoromethanesulfonate
CID 177414534
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
(5-bromo-2-iodo-3-methoxyphenyl) trifluoromethanesulfonate
CID 177474316
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
[6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate
CID 11092040
[2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 142716906
(6-chloro-2-benzofuran-5-yl) trifluoromethanesulfonate
CID 135240798
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
methyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 121442605
(2,3-difluoro-4-formyl-5-methylphenyl) trifluoromethanesulfonate
CID 172684877
(3-fluoro-2-propan-2-ylphenyl) trifluoromethanesulfonate
CID 129139463

Frequently Asked Questions

What is the IUPAC name of [3,7-bis(methylsulfanyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [3,7-bis(methylsulfanyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate (CID 71486364) is [3,7-bis(methylsulfanyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3,7-bis(methylsulfanyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [3,7-bis(methylsulfanyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate is CSc1cc2cc3cc(OS(=O)(=O)C(F)(F)F)c(SC)cc3cc2cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [3,7-bis(methylsulfanyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
The InChIKey is DYVMRNAFEZVYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6O6S4/c1-31-15-7-11-3-10-6-14(30-34(27,28)18(22,23)24)16(32-2)8-12(10)4-9(11)5-13(15)29-33(25,26)17(19,20)21/h3-8H,1-2H3.
What are the key properties of [3,7-bis(methylsulfanyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
[3,7-bis(methylsulfanyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate has a molecular weight of 566.54 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-bis(methylsulfanyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 71486364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).