(23-methyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl) trifluoromethanesulfonate

C28H15F3O5S — CID 158081401

IUPAC(23-methyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl) trifluoromethanesulfonate
SMILESCc1ccc2cc3c(cc2c1)oc1cc2c(cc13)oc1cc3cc(OS(=O)(=O)C(F)(F)F)ccc3cc12
InChIInChI=1S/C28H15F3O5S/c1-14-2-3-15-8-20-22-12-27-23(13-26(22)34-24(20)10-17(15)6-14)21-9-16-4-5-19(7-18(16)11-25(21)35-27)36-37(32,33)28(29,30)31/h2-13H,1H3
InChIKeyUOTIJNWQJNGUPY-UHFFFAOYSA-N
MW520.48 g/mol
LogP8.33
Rot. Bonds2

About (23-methyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl) trifluoromethanesulfonate

(23-methyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl) trifluoromethanesulfonate (PubChem CID 158081401) has the molecular formula C28H15F3O5S and a molecular weight of 520.48 g/mol. Its IUPAC name is (23-methyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(23-methyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl) trifluoromethanesulfonate
PubChem CID158081401
Molecular FormulaC28H15F3O5S
Molecular Weight520.48 g/mol
Exact Mass520.06
IUPAC Name(23-methyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl) trifluoromethanesulfonate
SMILESCc1ccc2cc3c(cc2c1)oc1cc2c(cc13)oc1cc3cc(OS(=O)(=O)C(F)(F)F)ccc3cc12
InChIInChI=1S/C28H15F3O5S/c1-14-2-3-15-8-20-22-12-27-23(13-26(22)34-24(20)10-17(15)6-14)21-9-16-4-5-19(7-18(16)11-25(21)35-27)36-37(32,33)28(29,30)31/h2-13H,1H3
InChIKeyUOTIJNWQJNGUPY-UHFFFAOYSA-N
XLogP8.33
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.48
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (23-methyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl) trifluoromethanesulfonate with MolForge

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Related Compounds

4-tert-butyl-N-(4-tert-butylphenyl)aniline;(23-methyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl) trifluoromethanesulfonate;9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 159352216
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate
CID 134471977
(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate
CID 59776431
iodomethane;methanethiol;methanol;18-methoxy-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
CID 144582557
2-methoxy-7-methylnaphthalene;trifluoromethanesulfonic acid
CID 175579683
methyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 121442605
[7-(4-trimethylsilylphenyl)naphthalen-2-yl] trifluoromethanesulfonate
CID 169293670
(14-methyl-18-oxatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-5-yl) trifluoromethanesulfonate
CID 90225655
(9-hydroxy-6,13-dioxopentacen-2-yl) trifluoromethanesulfonate
CID 88946441
2-oxo-7-(trifluoromethylsulfonyloxy)chromene-3-carboxylic acid
CID 22134873
[6,13-dioxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[6,13-dioxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate
CID 158014348

Frequently Asked Questions

What is the IUPAC name of (23-methyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl) trifluoromethanesulfonate?
The IUPAC name of (23-methyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl) trifluoromethanesulfonate (CID 158081401) is (23-methyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl) trifluoromethanesulfonate.
What is the SMILES notation for (23-methyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl) trifluoromethanesulfonate?
The canonical SMILES for (23-methyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl) trifluoromethanesulfonate is Cc1ccc2cc3c(cc2c1)oc1cc2c(cc13)oc1cc3cc(OS(=O)(=O)C(F)(F)F)ccc3cc12.
What is the InChIKey of (23-methyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl) trifluoromethanesulfonate?
The InChIKey is UOTIJNWQJNGUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15F3O5S/c1-14-2-3-15-8-20-22-12-27-23(13-26(22)34-24(20)10-17(15)6-14)21-9-16-4-5-19(7-18(16)11-25(21)35-27)36-37(32,33)28(29,30)31/h2-13H,1H3.
What are the key properties of (23-methyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl) trifluoromethanesulfonate?
(23-methyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl) trifluoromethanesulfonate has a molecular weight of 520.48 g/mol, XLogP of 8.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (23-methyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl) trifluoromethanesulfonate is sourced from PubChem (CID 158081401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).