[4-(12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaen-3-yl)phenyl] trifluoromethanesulfonate

C32H17F3N2O3S2 — CID 156501469

IUPAC[4-(12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaen-3-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2cc3c4ccccc4sc3c3nc4c5cc6ccccc6cc5ccc4n23)cc1)C(F)(F)F
InChIInChI=1S/C32H17F3N2O3S2/c33-32(34,35)42(38,39)40-22-12-9-18(10-13-22)27-17-25-23-7-3-4-8-28(23)41-30(25)31-36-29-24-16-20-6-2-1-5-19(20)15-21(24)11-14-26(29)37(27)31/h1-17H
InChIKeyLTQGNIOTSKHWLQ-UHFFFAOYSA-N
MW598.63 g/mol
LogP9.06
Rot. Bonds3

About [4-(12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaen-3-yl)phenyl] trifluoromethanesulfonate

[4-(12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaen-3-yl)phenyl] trifluoromethanesulfonate (PubChem CID 156501469) has the molecular formula C32H17F3N2O3S2 and a molecular weight of 598.63 g/mol. Its IUPAC name is [4-(12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaen-3-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaen-3-yl)phenyl] trifluoromethanesulfonate
PubChem CID156501469
Molecular FormulaC32H17F3N2O3S2
Molecular Weight598.63 g/mol
Exact Mass598.06
IUPAC Name[4-(12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaen-3-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2cc3c4ccccc4sc3c3nc4c5cc6ccccc6cc5ccc4n23)cc1)C(F)(F)F
InChIInChI=1S/C32H17F3N2O3S2/c33-32(34,35)42(38,39)40-22-12-9-18(10-13-22)27-17-25-23-7-3-4-8-28(23)41-30(25)31-36-29-24-16-20-6-2-1-5-19(20)15-21(24)11-14-26(29)37(27)31/h1-17H
InChIKeyLTQGNIOTSKHWLQ-UHFFFAOYSA-N
XLogP9.06
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.63
LogP ≤ 59.06
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-(12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaen-3-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaen-3-yl)phenyl] trifluoromethanesulfonate (CID 156501469) is [4-(12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaen-3-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaen-3-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaen-3-yl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2cc3c4ccccc4sc3c3nc4c5cc6ccccc6cc5ccc4n23)cc1)C(F)(F)F.
What is the InChIKey of [4-(12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaen-3-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is LTQGNIOTSKHWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17F3N2O3S2/c33-32(34,35)42(38,39)40-22-12-9-18(10-13-22)27-17-25-23-7-3-4-8-28(23)41-30(25)31-36-29-24-16-20-6-2-1-5-19(20)15-21(24)11-14-26(29)37(27)31/h1-17H.
What are the key properties of [4-(12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaen-3-yl)phenyl] trifluoromethanesulfonate?
[4-(12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaen-3-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 598.63 g/mol, XLogP of 9.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaen-3-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 156501469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).