[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenyl] trifluoromethanesulfonate

C36H19F3N2O3S2 — CID 156501491

IUPAC[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2cc3cc4ccccc4cc3c3nc4c5sc6ccc7ccccc7c6c5ccn4c23)cc1)C(F)(F)F
InChIInChI=1S/C36H19F3N2O3S2/c37-36(38,39)46(42,43)44-25-12-9-21(10-13-25)29-19-24-17-22-6-1-2-7-23(22)18-28(24)32-33(29)41-16-15-27-31-26-8-4-3-5-20(26)11-14-30(31)45-34(27)35(41)40-32/h1-19H
InChIKeySTVWTOOFPPRACT-UHFFFAOYSA-N
MW648.69 g/mol
LogP10.21
Rot. Bonds3

About [4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenyl] trifluoromethanesulfonate

[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenyl] trifluoromethanesulfonate (PubChem CID 156501491) has the molecular formula C36H19F3N2O3S2 and a molecular weight of 648.69 g/mol. Its IUPAC name is [4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenyl] trifluoromethanesulfonate
PubChem CID156501491
Molecular FormulaC36H19F3N2O3S2
Molecular Weight648.69 g/mol
Exact Mass648.08
IUPAC Name[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2cc3cc4ccccc4cc3c3nc4c5sc6ccc7ccccc7c6c5ccn4c23)cc1)C(F)(F)F
InChIInChI=1S/C36H19F3N2O3S2/c37-36(38,39)46(42,43)44-25-12-9-21(10-13-25)29-19-24-17-22-6-1-2-7-23(22)18-28(24)32-33(29)41-16-15-27-31-26-8-4-3-5-20(26)11-14-30(31)45-34(27)35(41)40-32/h1-19H
InChIKeySTVWTOOFPPRACT-UHFFFAOYSA-N
XLogP10.21
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.69
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenyl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenyl] trifluoromethanesulfonate (CID 156501491) is [4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2cc3cc4ccccc4cc3c3nc4c5sc6ccc7ccccc7c6c5ccn4c23)cc1)C(F)(F)F.
What is the InChIKey of [4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is STVWTOOFPPRACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19F3N2O3S2/c37-36(38,39)46(42,43)44-25-12-9-21(10-13-25)29-19-24-17-22-6-1-2-7-23(22)18-28(24)32-33(29)41-16-15-27-31-26-8-4-3-5-20(26)11-14-30(31)45-34(27)35(41)40-32/h1-19H.
What are the key properties of [4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenyl] trifluoromethanesulfonate?
[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 648.69 g/mol, XLogP of 10.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 156501491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).