[(2S,12S)-12-(trifluoromethylsulfonyloxy)-3,7,13,17-tetraza-1,11-diazonia-2,12-diboranuidahexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(21),11(22)-dien-2-yl] trifluoromethanesulfonate

C16H24B2F6N6O6S2 — CID 139172072

IUPAC[(2S,12S)-12-(trifluoromethylsulfonyloxy)-3,7,13,17-tetraza-1,11-diazonia-2,12-diboranuidahexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(21),11(22)-dien-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O[B@-]12N3CCCN4CCC[N+](=C43)[B@@-]1(OS(=O)(=O)C(F)(F)F)N1CCCN3CCC[N+]2=C31)C(F)(F)F
InChIInChI=1S/C16H24B2F6N6O6S2/c19-15(20,21)37(31,32)35-17-18(36-38(33,34)16(22,23)24,28-10-2-6-25-5-1-9-27(17)13(25)28)30-12-4-8-26-7-3-11-29(17)14(26)30/h1-12H2/t17-,18+
InChIKeyBAIMNBMXPKVWLB-HDICACEKSA-N
MW596.15 g/mol
LogP-0.74
Rot. Bonds4

About [(2S,12S)-12-(trifluoromethylsulfonyloxy)-3,7,13,17-tetraza-1,11-diazonia-2,12-diboranuidahexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(21),11(22)-dien-2-yl] trifluoromethanesulfonate

[(2S,12S)-12-(trifluoromethylsulfonyloxy)-3,7,13,17-tetraza-1,11-diazonia-2,12-diboranuidahexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(21),11(22)-dien-2-yl] trifluoromethanesulfonate (PubChem CID 139172072) has the molecular formula C16H24B2F6N6O6S2 and a molecular weight of 596.15 g/mol. Its IUPAC name is [(2S,12S)-12-(trifluoromethylsulfonyloxy)-3,7,13,17-tetraza-1,11-diazonia-2,12-diboranuidahexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(21),11(22)-dien-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S,12S)-12-(trifluoromethylsulfonyloxy)-3,7,13,17-tetraza-1,11-diazonia-2,12-diboranuidahexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(21),11(22)-dien-2-yl] trifluoromethanesulfonate
PubChem CID139172072
Molecular FormulaC16H24B2F6N6O6S2
Molecular Weight596.15 g/mol
Exact Mass596.13
IUPAC Name[(2S,12S)-12-(trifluoromethylsulfonyloxy)-3,7,13,17-tetraza-1,11-diazonia-2,12-diboranuidahexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(21),11(22)-dien-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O[B@-]12N3CCCN4CCC[N+](=C43)[B@@-]1(OS(=O)(=O)C(F)(F)F)N1CCCN3CCC[N+]2=C31)C(F)(F)F
InChIInChI=1S/C16H24B2F6N6O6S2/c19-15(20,21)37(31,32)35-17-18(36-38(33,34)16(22,23)24,28-10-2-6-25-5-1-9-27(17)13(25)28)30-12-4-8-26-7-3-11-29(17)14(26)30/h1-12H2/t17-,18+
InChIKeyBAIMNBMXPKVWLB-HDICACEKSA-N
XLogP-0.74
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.15
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,12S)-12-(trifluoromethylsulfonyloxy)-3,7,13,17-tetraza-1,11-diazonia-2,12-diboranuidahexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(21),11(22)-dien-2-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,12S)-12-(trifluoromethylsulfonyloxy)-3,7,13,17-tetraza-1,11-diazonia-2,12-diboranuidahexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(21),11(22)-dien-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(2S,12S)-12-(trifluoromethylsulfonyloxy)-3,7,13,17-tetraza-1,11-diazonia-2,12-diboranuidahexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(21),11(22)-dien-2-yl] trifluoromethanesulfonate (CID 139172072) is [(2S,12S)-12-(trifluoromethylsulfonyloxy)-3,7,13,17-tetraza-1,11-diazonia-2,12-diboranuidahexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(21),11(22)-dien-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S,12S)-12-(trifluoromethylsulfonyloxy)-3,7,13,17-tetraza-1,11-diazonia-2,12-diboranuidahexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(21),11(22)-dien-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2S,12S)-12-(trifluoromethylsulfonyloxy)-3,7,13,17-tetraza-1,11-diazonia-2,12-diboranuidahexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(21),11(22)-dien-2-yl] trifluoromethanesulfonate is O=S(=O)(O[B@-]12N3CCCN4CCC[N+](=C43)[B@@-]1(OS(=O)(=O)C(F)(F)F)N1CCCN3CCC[N+]2=C31)C(F)(F)F.
What is the InChIKey of [(2S,12S)-12-(trifluoromethylsulfonyloxy)-3,7,13,17-tetraza-1,11-diazonia-2,12-diboranuidahexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(21),11(22)-dien-2-yl] trifluoromethanesulfonate?
The InChIKey is BAIMNBMXPKVWLB-HDICACEKSA-N. The full InChI is InChI=1S/C16H24B2F6N6O6S2/c19-15(20,21)37(31,32)35-17-18(36-38(33,34)16(22,23)24,28-10-2-6-25-5-1-9-27(17)13(25)28)30-12-4-8-26-7-3-11-29(17)14(26)30/h1-12H2/t17-,18+.
What are the key properties of [(2S,12S)-12-(trifluoromethylsulfonyloxy)-3,7,13,17-tetraza-1,11-diazonia-2,12-diboranuidahexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(21),11(22)-dien-2-yl] trifluoromethanesulfonate?
[(2S,12S)-12-(trifluoromethylsulfonyloxy)-3,7,13,17-tetraza-1,11-diazonia-2,12-diboranuidahexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(21),11(22)-dien-2-yl] trifluoromethanesulfonate has a molecular weight of 596.15 g/mol, XLogP of -0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,12S)-12-(trifluoromethylsulfonyloxy)-3,7,13,17-tetraza-1,11-diazonia-2,12-diboranuidahexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(21),11(22)-dien-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 139172072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).