27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21,23,25-tetradecaen-9-yl trifluoromethanesulfonate

C29H15F3O4S — CID 166723826

IUPAC27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21,23,25-tetradecaen-9-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c3ccccc3c3cc4c(cc3c2c2ccccc12)oc1ccccc14)C(F)(F)F
InChIInChI=1S/C29H15F3O4S/c30-29(31,32)37(33,34)36-27-15-23-17-8-2-1-7-16(17)21-13-22-19-10-5-6-12-25(19)35-26(22)14-24(21)28(23)20-11-4-3-9-18(20)27/h1-15H
InChIKeyNDDQXSJJDGSAKU-UHFFFAOYSA-N
MW516.50 g/mol
LogP8.43
Rot. Bonds2

About 27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21,23,25-tetradecaen-9-yl trifluoromethanesulfonate

27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21,23,25-tetradecaen-9-yl trifluoromethanesulfonate (PubChem CID 166723826) has the molecular formula C29H15F3O4S and a molecular weight of 516.50 g/mol. Its IUPAC name is 27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21,23,25-tetradecaen-9-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21,23,25-tetradecaen-9-yl trifluoromethanesulfonate
PubChem CID166723826
Molecular FormulaC29H15F3O4S
Molecular Weight516.50 g/mol
Exact Mass516.06
IUPAC Name27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21,23,25-tetradecaen-9-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c3ccccc3c3cc4c(cc3c2c2ccccc12)oc1ccccc14)C(F)(F)F
InChIInChI=1S/C29H15F3O4S/c30-29(31,32)37(33,34)36-27-15-23-17-8-2-1-7-16(17)21-13-22-19-10-5-6-12-25(19)35-26(22)14-24(21)28(23)20-11-4-3-9-18(20)27/h1-15H
InChIKeyNDDQXSJJDGSAKU-UHFFFAOYSA-N
XLogP8.43
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.50
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21,23,25-tetradecaen-9-yl trifluoromethanesulfonate with MolForge

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Related Compounds

9-methyl-27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21,23,25-tetradecaene
CID 161172312
(3-dibenzofuran-1-yl-6-oxobenzo[c]chromen-8-yl) trifluoromethanesulfonate
CID 121242466
[5-(N-dibenzofuran-2-yl-4-naphthalen-1-ylanilino)-2-(N-phenylanilino)phenyl] trifluoromethanesulfonate
CID 122634297
10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;ethane
CID 154692122
(12,12-diethylfluoreno[2,1-b][1]benzofuran-7-yl) trifluoromethanesulfonate
CID 134393203
(1-methyl-7-propan-2-ylphenanthren-9-yl) trifluoromethanesulfonate
CID 175484363
(1-fluoro-2-oxoquinolin-4-yl) trifluoromethanesulfonate
CID 158048952
(8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate
CID 134471977
trifluoromethanesulfonic acid;xanthen-9-one
CID 161488852
(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
[4-(dibenzofuran-2-ylmethyl)-6,7-dimethyl-1-propylisoquinolin-3-yl] trifluoromethanesulfonate
CID 88866086
19-(10-phenylanthracen-9-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 146460952

Frequently Asked Questions

What is the IUPAC name of 27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21,23,25-tetradecaen-9-yl trifluoromethanesulfonate?
The IUPAC name of 27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21,23,25-tetradecaen-9-yl trifluoromethanesulfonate (CID 166723826) is 27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21,23,25-tetradecaen-9-yl trifluoromethanesulfonate.
What is the SMILES notation for 27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21,23,25-tetradecaen-9-yl trifluoromethanesulfonate?
The canonical SMILES for 27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21,23,25-tetradecaen-9-yl trifluoromethanesulfonate is O=S(=O)(Oc1cc2c3ccccc3c3cc4c(cc3c2c2ccccc12)oc1ccccc14)C(F)(F)F.
What is the InChIKey of 27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21,23,25-tetradecaen-9-yl trifluoromethanesulfonate?
The InChIKey is NDDQXSJJDGSAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15F3O4S/c30-29(31,32)37(33,34)36-27-15-23-17-8-2-1-7-16(17)21-13-22-19-10-5-6-12-25(19)35-26(22)14-24(21)28(23)20-11-4-3-9-18(20)27/h1-15H.
What are the key properties of 27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21,23,25-tetradecaen-9-yl trifluoromethanesulfonate?
27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21,23,25-tetradecaen-9-yl trifluoromethanesulfonate has a molecular weight of 516.50 g/mol, XLogP of 8.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21,23,25-tetradecaen-9-yl trifluoromethanesulfonate is sourced from PubChem (CID 166723826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).