2,14-diethyl-25,26,27,28-tetrapropoxy-8,20-dithia-2,14-dithioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(trifluoromethanesulfonate)

C42H50F6O10S6 — CID 139037353

IUPAC2,14-diethyl-25,26,27,28-tetrapropoxy-8,20-dithia-2,14-dithioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(trifluoromethanesulfonate)
SMILESCCCOc1c2cccc1[S+](CC)c1cccc(c1OCCC)Sc1cccc(c1OCCC)[S+](CC)c1cccc(c1OCCC)S2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C40H50O4S4.2CHF3O3S/c1-7-25-41-37-29-17-13-21-33(37)47(11-5)34-22-15-19-31(39(34)43-27-9-3)46-32-20-16-24-36(40(32)44-28-10-4)48(12-6)35-23-14-18-30(45-29)38(35)42-26-8-2;2*2-1(3,4)8(5,6)7/h13-24H,7-12,25-28H2,1-6H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyNCJRURARWRXTJU-UHFFFAOYSA-L
MW1021.24 g/mol
LogP11.67
Rot. Bonds14

About 2,14-diethyl-25,26,27,28-tetrapropoxy-8,20-dithia-2,14-dithioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(trifluoromethanesulfonate)

2,14-diethyl-25,26,27,28-tetrapropoxy-8,20-dithia-2,14-dithioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(trifluoromethanesulfonate) (PubChem CID 139037353) has the molecular formula C42H50F6O10S6 and a molecular weight of 1021.24 g/mol. Its IUPAC name is 2,14-diethyl-25,26,27,28-tetrapropoxy-8,20-dithia-2,14-dithioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name2,14-diethyl-25,26,27,28-tetrapropoxy-8,20-dithia-2,14-dithioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(trifluoromethanesulfonate)
PubChem CID139037353
Molecular FormulaC42H50F6O10S6
Molecular Weight1021.24 g/mol
Exact Mass1020.16
IUPAC Name2,14-diethyl-25,26,27,28-tetrapropoxy-8,20-dithia-2,14-dithioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(trifluoromethanesulfonate)
SMILESCCCOc1c2cccc1[S+](CC)c1cccc(c1OCCC)Sc1cccc(c1OCCC)[S+](CC)c1cccc(c1OCCC)S2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C40H50O4S4.2CHF3O3S/c1-7-25-41-37-29-17-13-21-33(37)47(11-5)34-22-15-19-31(39(34)43-27-9-3)46-32-20-16-24-36(40(32)44-28-10-4)48(12-6)35-23-14-18-30(45-29)38(35)42-26-8-2;2*2-1(3,4)8(5,6)7/h13-24H,7-12,25-28H2,1-6H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyNCJRURARWRXTJU-UHFFFAOYSA-L
XLogP11.67
TPSA151.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.24
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2,14-diethyl-25,26,27,28-tetrapropoxy-8,20-dithia-2,14-dithioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(trifluoromethanesulfonate) with MolForge

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Related Compounds

(4-Phenoxyphenyl)diphenylsulfonium triflate
CID 16213833
(2-Phenoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 60164890
10-Phenylphenoxathiin-10-ium;trifluoromethanesulfonate
CID 139049577
Bis(2-methyl-25,26,27,28-tetrapropoxy-8,14,20-trithia-2-thioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene);bis(trifluoromethanesulfonate)
CID 139092197
10-(4-isobutoxyphenyl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436436
10-(2-isobutoxyphenyl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436438
10-(4-methoxy-3-(methylsulfonyl)phenyl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436440
2,2,2-Trifluoroethanesulfonate;tris[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 18945692
Tris(4-tert-butoxyphenyl)sulfonium 2,2,2-trifluoroethanesulfonate
CID 18945700
[4-(4-Diphenylsulfoniophenoxy)phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21863639
[4-(4-Diphenylsulfoniophenoxy)phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate)
CID 21863656
(4-Butoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 21896195

Frequently Asked Questions

What is the IUPAC name of 2,14-diethyl-25,26,27,28-tetrapropoxy-8,20-dithia-2,14-dithioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 2,14-diethyl-25,26,27,28-tetrapropoxy-8,20-dithia-2,14-dithioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(trifluoromethanesulfonate) (CID 139037353) is 2,14-diethyl-25,26,27,28-tetrapropoxy-8,20-dithia-2,14-dithioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 2,14-diethyl-25,26,27,28-tetrapropoxy-8,20-dithia-2,14-dithioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 2,14-diethyl-25,26,27,28-tetrapropoxy-8,20-dithia-2,14-dithioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(trifluoromethanesulfonate) is CCCOc1c2cccc1[S+](CC)c1cccc(c1OCCC)Sc1cccc(c1OCCC)[S+](CC)c1cccc(c1OCCC)S2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2,14-diethyl-25,26,27,28-tetrapropoxy-8,20-dithia-2,14-dithioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(trifluoromethanesulfonate)?
The InChIKey is NCJRURARWRXTJU-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H50O4S4.2CHF3O3S/c1-7-25-41-37-29-17-13-21-33(37)47(11-5)34-22-15-19-31(39(34)43-27-9-3)46-32-20-16-24-36(40(32)44-28-10-4)48(12-6)35-23-14-18-30(45-29)38(35)42-26-8-2;2*2-1(3,4)8(5,6)7/h13-24H,7-12,25-28H2,1-6H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 2,14-diethyl-25,26,27,28-tetrapropoxy-8,20-dithia-2,14-dithioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(trifluoromethanesulfonate)?
2,14-diethyl-25,26,27,28-tetrapropoxy-8,20-dithia-2,14-dithioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(trifluoromethanesulfonate) has a molecular weight of 1021.24 g/mol, XLogP of 11.67, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,14-diethyl-25,26,27,28-tetrapropoxy-8,20-dithia-2,14-dithioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139037353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).