[4-[di(dibenzothiophen-4-yl)amino]phenyl] trifluoromethanesulfonate

C31H18F3NO3S3 — CID 58330952

IUPAC[4-[di(dibenzothiophen-4-yl)amino]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(N(c2cccc3c2sc2ccccc23)c2cccc3c2sc2ccccc23)cc1)C(F)(F)F
InChIInChI=1S/C31H18F3NO3S3/c32-31(33,34)41(36,37)38-20-17-15-19(16-18-20)35(25-11-5-9-23-21-7-1-3-13-27(21)39-29(23)25)26-12-6-10-24-22-8-2-4-14-28(22)40-30(24)26/h1-18H
InChIKeyRZZXDQPUXFZJQP-UHFFFAOYSA-N
MW605.68 g/mol
LogP10.12
Rot. Bonds5

About [4-[di(dibenzothiophen-4-yl)amino]phenyl] trifluoromethanesulfonate

[4-[di(dibenzothiophen-4-yl)amino]phenyl] trifluoromethanesulfonate (PubChem CID 58330952) has the molecular formula C31H18F3NO3S3 and a molecular weight of 605.68 g/mol. Its IUPAC name is [4-[di(dibenzothiophen-4-yl)amino]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[di(dibenzothiophen-4-yl)amino]phenyl] trifluoromethanesulfonate
PubChem CID58330952
Molecular FormulaC31H18F3NO3S3
Molecular Weight605.68 g/mol
Exact Mass605.04
IUPAC Name[4-[di(dibenzothiophen-4-yl)amino]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(N(c2cccc3c2sc2ccccc23)c2cccc3c2sc2ccccc23)cc1)C(F)(F)F
InChIInChI=1S/C31H18F3NO3S3/c32-31(33,34)41(36,37)38-20-17-15-19(16-18-20)35(25-11-5-9-23-21-7-1-3-13-27(21)39-29(23)25)26-12-6-10-24-22-8-2-4-14-28(22)40-30(24)26/h1-18H
InChIKeyRZZXDQPUXFZJQP-UHFFFAOYSA-N
XLogP10.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.68
LogP ≤ 510.12
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[di(dibenzothiophen-4-yl)amino]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[di(dibenzothiophen-4-yl)amino]phenyl] trifluoromethanesulfonate (CID 58330952) is [4-[di(dibenzothiophen-4-yl)amino]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[di(dibenzothiophen-4-yl)amino]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[di(dibenzothiophen-4-yl)amino]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(N(c2cccc3c2sc2ccccc23)c2cccc3c2sc2ccccc23)cc1)C(F)(F)F.
What is the InChIKey of [4-[di(dibenzothiophen-4-yl)amino]phenyl] trifluoromethanesulfonate?
The InChIKey is RZZXDQPUXFZJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18F3NO3S3/c32-31(33,34)41(36,37)38-20-17-15-19(16-18-20)35(25-11-5-9-23-21-7-1-3-13-27(21)39-29(23)25)26-12-6-10-24-22-8-2-4-14-28(22)40-30(24)26/h1-18H.
What are the key properties of [4-[di(dibenzothiophen-4-yl)amino]phenyl] trifluoromethanesulfonate?
[4-[di(dibenzothiophen-4-yl)amino]phenyl] trifluoromethanesulfonate has a molecular weight of 605.68 g/mol, XLogP of 10.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[di(dibenzothiophen-4-yl)amino]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 58330952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).