[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

C23H14F6O6S3 — CID 142721648

IUPAC[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
SMILESCC1(C)c2ccsc2-c2c1c1cc(OS(=O)(=O)C(F)(F)F)ccc1c1ccc(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C23H14F6O6S3/c1-21(2)17-7-8-36-20(17)18-15-9-11(34-37(30,31)22(24,25)26)3-5-13(15)14-6-4-12(10-16(14)19(18)21)35-38(32,33)23(27,28)29/h3-10H,1-2H3
InChIKeyHJHWALVDCBRGGA-UHFFFAOYSA-N
MW596.55 g/mol
LogP6.82
Rot. Bonds4

About [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

[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 (PubChem CID 142721648) has the molecular formula C23H14F6O6S3 and a molecular weight of 596.55 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID142721648
Molecular FormulaC23H14F6O6S3
Molecular Weight596.55 g/mol
Exact Mass595.99
IUPAC Name[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
SMILESCC1(C)c2ccsc2-c2c1c1cc(OS(=O)(=O)C(F)(F)F)ccc1c1ccc(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C23H14F6O6S3/c1-21(2)17-7-8-36-20(17)18-15-9-11(34-37(30,31)22(24,25)26)3-5-13(15)14-6-4-12(10-16(14)19(18)21)35-38(32,33)23(27,28)29/h3-10H,1-2H3
InChIKeyHJHWALVDCBRGGA-UHFFFAOYSA-N
XLogP6.82
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.55
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(C)c2ccsc2-c2c1c1cc(OS(=O)(=O)C(F)(F)F)ccc1c1ccc(OS(=O)(=O)C(F)(F)F)cc21.
What is the InChIKey of [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?
The InChIKey is HJHWALVDCBRGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6O6S3/c1-21(2)17-7-8-36-20(17)18-15-9-11(34-37(30,31)22(24,25)26)3-5-13(15)14-6-4-12(10-16(14)19(18)21)35-38(32,33)23(27,28)29/h3-10H,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 596.55 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 142721648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).