anthracen-9-yl-butyl-methylsulfanium;trifluoromethanesulfonate

C20H21F3O3S2 — CID 18780403

IUPACanthracen-9-yl-butyl-methylsulfanium;trifluoromethanesulfonate
SMILESCCCC[S+](C)c1c2ccccc2cc2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H21S.CHF3O3S/c1-3-4-13-20(2)19-17-11-7-5-9-15(17)14-16-10-6-8-12-18(16)19;2-1(3,4)8(5,6)7/h5-12,14H,3-4,13H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyQLOIBVPFDFJFGB-UHFFFAOYSA-M
MW430.51 g/mol
LogP5.45
Rot. Bonds4

About anthracen-9-yl-butyl-methylsulfanium;trifluoromethanesulfonate

anthracen-9-yl-butyl-methylsulfanium;trifluoromethanesulfonate (PubChem CID 18780403) has the molecular formula C20H21F3O3S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is anthracen-9-yl-butyl-methylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nameanthracen-9-yl-butyl-methylsulfanium;trifluoromethanesulfonate
PubChem CID18780403
Molecular FormulaC20H21F3O3S2
Molecular Weight430.51 g/mol
Exact Mass430.09
IUPAC Nameanthracen-9-yl-butyl-methylsulfanium;trifluoromethanesulfonate
SMILESCCCC[S+](C)c1c2ccccc2cc2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H21S.CHF3O3S/c1-3-4-13-20(2)19-17-11-7-5-9-15(17)14-16-10-6-8-12-18(16)19;2-1(3,4)8(5,6)7/h5-12,14H,3-4,13H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyQLOIBVPFDFJFGB-UHFFFAOYSA-M
XLogP5.45
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of anthracen-9-yl-butyl-methylsulfanium;trifluoromethanesulfonate?
The IUPAC name of anthracen-9-yl-butyl-methylsulfanium;trifluoromethanesulfonate (CID 18780403) is anthracen-9-yl-butyl-methylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for anthracen-9-yl-butyl-methylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for anthracen-9-yl-butyl-methylsulfanium;trifluoromethanesulfonate is CCCC[S+](C)c1c2ccccc2cc2ccccc12.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of anthracen-9-yl-butyl-methylsulfanium;trifluoromethanesulfonate?
The InChIKey is QLOIBVPFDFJFGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21S.CHF3O3S/c1-3-4-13-20(2)19-17-11-7-5-9-15(17)14-16-10-6-8-12-18(16)19;2-1(3,4)8(5,6)7/h5-12,14H,3-4,13H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of anthracen-9-yl-butyl-methylsulfanium;trifluoromethanesulfonate?
anthracen-9-yl-butyl-methylsulfanium;trifluoromethanesulfonate has a molecular weight of 430.51 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-9-yl-butyl-methylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18780403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).