[24-(trifluoromethylsulfonyloxy)-10,17-dioxahexacyclo[16.6.2.26,9.212,15.02,7.021,25]triaconta-1(24),2,4,6,8,12(28),13,15(27),18(26),19,21(25),22,29-tridecaen-3-yl] trifluoromethanesulfonate

C30H18F6O8S2 — CID 59121567

IUPAC[24-(trifluoromethylsulfonyloxy)-10,17-dioxahexacyclo[16.6.2.26,9.212,15.02,7.021,25]triaconta-1(24),2,4,6,8,12(28),13,15(27),18(26),19,21(25),22,29-tridecaen-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccc3cc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccc(cc12)OCc1ccc(cc1)CO3)C(F)(F)F
InChIInChI=1S/C30H18F6O8S2/c31-29(32,33)45(37,38)43-25-11-7-19-5-9-21-13-23(19)27(25)28-24-14-22(42-16-18-2-1-17(3-4-18)15-41-21)10-6-20(24)8-12-26(28)44-46(39,40)30(34,35)36/h1-14H,15-16H2
InChIKeyDDVKIYUBQNQBPQ-UHFFFAOYSA-N
MW684.59 g/mol
LogP7.59
Rot. Bonds4

About [24-(trifluoromethylsulfonyloxy)-10,17-dioxahexacyclo[16.6.2.26,9.212,15.02,7.021,25]triaconta-1(24),2,4,6,8,12(28),13,15(27),18(26),19,21(25),22,29-tridecaen-3-yl] trifluoromethanesulfonate

[24-(trifluoromethylsulfonyloxy)-10,17-dioxahexacyclo[16.6.2.26,9.212,15.02,7.021,25]triaconta-1(24),2,4,6,8,12(28),13,15(27),18(26),19,21(25),22,29-tridecaen-3-yl] trifluoromethanesulfonate (PubChem CID 59121567) has the molecular formula C30H18F6O8S2 and a molecular weight of 684.59 g/mol. Its IUPAC name is [24-(trifluoromethylsulfonyloxy)-10,17-dioxahexacyclo[16.6.2.26,9.212,15.02,7.021,25]triaconta-1(24),2,4,6,8,12(28),13,15(27),18(26),19,21(25),22,29-tridecaen-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[24-(trifluoromethylsulfonyloxy)-10,17-dioxahexacyclo[16.6.2.26,9.212,15.02,7.021,25]triaconta-1(24),2,4,6,8,12(28),13,15(27),18(26),19,21(25),22,29-tridecaen-3-yl] trifluoromethanesulfonate
PubChem CID59121567
Molecular FormulaC30H18F6O8S2
Molecular Weight684.59 g/mol
Exact Mass684.03
IUPAC Name[24-(trifluoromethylsulfonyloxy)-10,17-dioxahexacyclo[16.6.2.26,9.212,15.02,7.021,25]triaconta-1(24),2,4,6,8,12(28),13,15(27),18(26),19,21(25),22,29-tridecaen-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccc3cc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccc(cc12)OCc1ccc(cc1)CO3)C(F)(F)F
InChIInChI=1S/C30H18F6O8S2/c31-29(32,33)45(37,38)43-25-11-7-19-5-9-21-13-23(19)27(25)28-24-14-22(42-16-18-2-1-17(3-4-18)15-41-21)10-6-20(24)8-12-26(28)44-46(39,40)30(34,35)36/h1-14H,15-16H2
InChIKeyDDVKIYUBQNQBPQ-UHFFFAOYSA-N
XLogP7.59
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.59
LogP ≤ 57.59
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'}

Analyze [24-(trifluoromethylsulfonyloxy)-10,17-dioxahexacyclo[16.6.2.26,9.212,15.02,7.021,25]triaconta-1(24),2,4,6,8,12(28),13,15(27),18(26),19,21(25),22,29-tridecaen-3-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [24-(trifluoromethylsulfonyloxy)-10,17-dioxahexacyclo[16.6.2.26,9.212,15.02,7.021,25]triaconta-1(24),2,4,6,8,12(28),13,15(27),18(26),19,21(25),22,29-tridecaen-3-yl] trifluoromethanesulfonate?
The IUPAC name of [24-(trifluoromethylsulfonyloxy)-10,17-dioxahexacyclo[16.6.2.26,9.212,15.02,7.021,25]triaconta-1(24),2,4,6,8,12(28),13,15(27),18(26),19,21(25),22,29-tridecaen-3-yl] trifluoromethanesulfonate (CID 59121567) is [24-(trifluoromethylsulfonyloxy)-10,17-dioxahexacyclo[16.6.2.26,9.212,15.02,7.021,25]triaconta-1(24),2,4,6,8,12(28),13,15(27),18(26),19,21(25),22,29-tridecaen-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [24-(trifluoromethylsulfonyloxy)-10,17-dioxahexacyclo[16.6.2.26,9.212,15.02,7.021,25]triaconta-1(24),2,4,6,8,12(28),13,15(27),18(26),19,21(25),22,29-tridecaen-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [24-(trifluoromethylsulfonyloxy)-10,17-dioxahexacyclo[16.6.2.26,9.212,15.02,7.021,25]triaconta-1(24),2,4,6,8,12(28),13,15(27),18(26),19,21(25),22,29-tridecaen-3-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ccc3cc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccc(cc12)OCc1ccc(cc1)CO3)C(F)(F)F.
What is the InChIKey of [24-(trifluoromethylsulfonyloxy)-10,17-dioxahexacyclo[16.6.2.26,9.212,15.02,7.021,25]triaconta-1(24),2,4,6,8,12(28),13,15(27),18(26),19,21(25),22,29-tridecaen-3-yl] trifluoromethanesulfonate?
The InChIKey is DDVKIYUBQNQBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F6O8S2/c31-29(32,33)45(37,38)43-25-11-7-19-5-9-21-13-23(19)27(25)28-24-14-22(42-16-18-2-1-17(3-4-18)15-41-21)10-6-20(24)8-12-26(28)44-46(39,40)30(34,35)36/h1-14H,15-16H2.
What are the key properties of [24-(trifluoromethylsulfonyloxy)-10,17-dioxahexacyclo[16.6.2.26,9.212,15.02,7.021,25]triaconta-1(24),2,4,6,8,12(28),13,15(27),18(26),19,21(25),22,29-tridecaen-3-yl] trifluoromethanesulfonate?
[24-(trifluoromethylsulfonyloxy)-10,17-dioxahexacyclo[16.6.2.26,9.212,15.02,7.021,25]triaconta-1(24),2,4,6,8,12(28),13,15(27),18(26),19,21(25),22,29-tridecaen-3-yl] trifluoromethanesulfonate has a molecular weight of 684.59 g/mol, XLogP of 7.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [24-(trifluoromethylsulfonyloxy)-10,17-dioxahexacyclo[16.6.2.26,9.212,15.02,7.021,25]triaconta-1(24),2,4,6,8,12(28),13,15(27),18(26),19,21(25),22,29-tridecaen-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59121567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).