[4-(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiol-8-yl] trifluoromethanesulfonate

C12H4F6O6S4 — CID 153455557

IUPAC[4-(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiol-8-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c2ccsc2c(OS(=O)(=O)C(F)(F)F)c2ccsc12)C(F)(F)F
InChIInChI=1S/C12H4F6O6S4/c13-11(14,15)27(19,20)23-7-5-1-3-25-9(5)8(6-2-4-26-10(6)7)24-28(21,22)12(16,17)18/h1-4H
InChIKeyDKRGDNORLDURND-UHFFFAOYSA-N
MW486.41 g/mol
LogP4.57
Rot. Bonds4

About [4-(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiol-8-yl] trifluoromethanesulfonate

[4-(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiol-8-yl] trifluoromethanesulfonate (PubChem CID 153455557) has the molecular formula C12H4F6O6S4 and a molecular weight of 486.41 g/mol. Its IUPAC name is [4-(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiol-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiol-8-yl] trifluoromethanesulfonate
PubChem CID153455557
Molecular FormulaC12H4F6O6S4
Molecular Weight486.41 g/mol
Exact Mass485.88
IUPAC Name[4-(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiol-8-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c2ccsc2c(OS(=O)(=O)C(F)(F)F)c2ccsc12)C(F)(F)F
InChIInChI=1S/C12H4F6O6S4/c13-11(14,15)27(19,20)23-7-5-1-3-25-9(5)8(6-2-4-26-10(6)7)24-28(21,22)12(16,17)18/h1-4H
InChIKeyDKRGDNORLDURND-UHFFFAOYSA-N
XLogP4.57
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

thieno[3,2-c]pyridin-4-yl trifluoromethanesulfonate
CID 169135002
methyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate
CID 11737832
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
(10-chloroanthracen-9-yl) trifluoromethanesulfonate
CID 118536165
(2,6-ditert-butylphenyl) trifluoromethanesulfonate
CID 87391356
(2,4,6-trifluorophenyl) trifluoromethanesulfonate
CID 87155117
[20,20-dimethyl-4-(trifluoromethylsulfonyloxy)-16-thiapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1,3,5,7,9,11,13,15(19),17-nonaen-11-yl] trifluoromethanesulfonate
CID 142721648
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
methanesulfonic acid;[4-(thieno[3,2-c]pyridin-4-ylmethyl)phenyl] trifluoromethanesulfonate
CID 174421481
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
(2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate
CID 135045416

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiol-8-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiol-8-yl] trifluoromethanesulfonate (CID 153455557) is [4-(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiol-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiol-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiol-8-yl] trifluoromethanesulfonate is O=S(=O)(Oc1c2ccsc2c(OS(=O)(=O)C(F)(F)F)c2ccsc12)C(F)(F)F.
What is the InChIKey of [4-(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiol-8-yl] trifluoromethanesulfonate?
The InChIKey is DKRGDNORLDURND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F6O6S4/c13-11(14,15)27(19,20)23-7-5-1-3-25-9(5)8(6-2-4-26-10(6)7)24-28(21,22)12(16,17)18/h1-4H.
What are the key properties of [4-(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiol-8-yl] trifluoromethanesulfonate?
[4-(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiol-8-yl] trifluoromethanesulfonate has a molecular weight of 486.41 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiol-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153455557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).