[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)phenyl] trifluoromethanesulfonate

C32H17F3N2O3S2 — CID 156501506

IUPAC[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2cn3c4ccc5ccccc5c4nc3c3sc4cc5ccccc5cc4c23)cc1)C(F)(F)F
InChIInChI=1S/C32H17F3N2O3S2/c33-32(34,35)42(38,39)40-22-12-9-19(10-13-22)25-17-37-26-14-11-18-5-3-4-8-23(18)29(26)36-31(37)30-28(25)24-15-20-6-1-2-7-21(20)16-27(24)41-30/h1-17H
InChIKeyQPBXEUAQGFAJLC-UHFFFAOYSA-N
MW598.63 g/mol
LogP9.06
Rot. Bonds3

About [4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)phenyl] trifluoromethanesulfonate

[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)phenyl] trifluoromethanesulfonate (PubChem CID 156501506) has the molecular formula C32H17F3N2O3S2 and a molecular weight of 598.63 g/mol. Its IUPAC name is [4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)phenyl] trifluoromethanesulfonate
PubChem CID156501506
Molecular FormulaC32H17F3N2O3S2
Molecular Weight598.63 g/mol
Exact Mass598.06
IUPAC Name[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2cn3c4ccc5ccccc5c4nc3c3sc4cc5ccccc5cc4c23)cc1)C(F)(F)F
InChIInChI=1S/C32H17F3N2O3S2/c33-32(34,35)42(38,39)40-22-12-9-19(10-13-22)25-17-37-26-14-11-18-5-3-4-8-23(18)29(26)36-31(37)30-28(25)24-15-20-6-1-2-7-21(20)16-27(24)41-30/h1-17H
InChIKeyQPBXEUAQGFAJLC-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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)phenyl] trifluoromethanesulfonate with MolForge

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Related Compounds

CID 156501464
CID 156501464
CID 156501469
CID 156501469
CID 156501470
CID 156501470
CID 156501471
CID 156501471
CID 156501472
CID 156501472
CID 156501476
CID 156501476
CID 156501482
CID 156501482
CID 156501487
CID 156501487
CID 156501491
CID 156501491
CID 156501502
CID 156501502
CID 156501505
CID 156501505
CID 156501517
CID 156501517

Frequently Asked Questions

What is the IUPAC name of [4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)phenyl] trifluoromethanesulfonate (CID 156501506) is [4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2cn3c4ccc5ccccc5c4nc3c3sc4cc5ccccc5cc4c23)cc1)C(F)(F)F.
What is the InChIKey of [4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is QPBXEUAQGFAJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17F3N2O3S2/c33-32(34,35)42(38,39)40-22-12-9-19(10-13-22)25-17-37-26-14-11-18-5-3-4-8-23(18)29(26)36-31(37)30-28(25)24-15-20-6-1-2-7-21(20)16-27(24)41-30/h1-17H.
What are the key properties of [4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)phenyl] trifluoromethanesulfonate?
[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-16-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-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 156501506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).