trifluoromethanesulfonic acid;1,2,3-tris(2-methoxyphenyl)-4-phenylsulfanylbenzene

C34H29F3O6S2 — CID 162622919

IUPACtrifluoromethanesulfonic acid;1,2,3-tris(2-methoxyphenyl)-4-phenylsulfanylbenzene
SMILESCOc1ccccc1-c1ccc(Sc2ccccc2)c(-c2ccccc2OC)c1-c1ccccc1OC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C33H28O3S.CHF3O3S/c1-34-28-18-10-7-15-24(28)25-21-22-31(37-23-13-5-4-6-14-23)33(27-17-9-12-20-30(27)36-3)32(25)26-16-8-11-19-29(26)35-2;2-1(3,4)8(5,6)7/h4-22H,1-3H3;(H,5,6,7)
InChIKeyTYXZKCUWUGOAMN-UHFFFAOYSA-N
MW654.73 g/mol
LogP9.26
Rot. Bonds8

About trifluoromethanesulfonic acid;1,2,3-tris(2-methoxyphenyl)-4-phenylsulfanylbenzene

trifluoromethanesulfonic acid;1,2,3-tris(2-methoxyphenyl)-4-phenylsulfanylbenzene (PubChem CID 162622919) has the molecular formula C34H29F3O6S2 and a molecular weight of 654.73 g/mol. Its IUPAC name is trifluoromethanesulfonic acid;1,2,3-tris(2-methoxyphenyl)-4-phenylsulfanylbenzene.

Molecular Properties

Compound Nametrifluoromethanesulfonic acid;1,2,3-tris(2-methoxyphenyl)-4-phenylsulfanylbenzene
PubChem CID162622919
Molecular FormulaC34H29F3O6S2
Molecular Weight654.73 g/mol
Exact Mass654.14
IUPAC Nametrifluoromethanesulfonic acid;1,2,3-tris(2-methoxyphenyl)-4-phenylsulfanylbenzene
SMILESCOc1ccccc1-c1ccc(Sc2ccccc2)c(-c2ccccc2OC)c1-c1ccccc1OC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C33H28O3S.CHF3O3S/c1-34-28-18-10-7-15-24(28)25-21-22-31(37-23-13-5-4-6-14-23)33(27-17-9-12-20-30(27)36-3)32(25)26-16-8-11-19-29(26)35-2;2-1(3,4)8(5,6)7/h4-22H,1-3H3;(H,5,6,7)
InChIKeyTYXZKCUWUGOAMN-UHFFFAOYSA-N
XLogP9.26
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.73
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1,2-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid
CID 171928092
2-(2-hydroxy-5-methoxy-4-phenylsulfanylphenyl)-4-methoxy-5-phenylsulfanylphenol
CID 102103900
1,2-ditert-butyl-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid
CID 162621988
1,1-difluoro-2-hydroxyethanesulfonic acid;phenylsulfanylbenzene
CID 171931419
1-phenylsulfanylbiphenylene
CID 68821739
2-(2-methoxyphenyl)-9-oxofluorene-1-carboxamide
CID 69107536
3-fluoro-4-(2-methoxyphenyl)phenol
CID 53219300
N,N-diphenylaniline;trifluoromethanesulfonic acid
CID 86094513
2,3-difluoro-1,4-bis(2-methoxyphenyl)benzene
CID 58004087
CID 11441475
CID 11441475
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
(4-methoxy-2,3-diphenylphenyl)sulfanyl trifluoromethanesulfonate
CID 142712288

Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonic acid;1,2,3-tris(2-methoxyphenyl)-4-phenylsulfanylbenzene?
The IUPAC name of trifluoromethanesulfonic acid;1,2,3-tris(2-methoxyphenyl)-4-phenylsulfanylbenzene (CID 162622919) is trifluoromethanesulfonic acid;1,2,3-tris(2-methoxyphenyl)-4-phenylsulfanylbenzene.
What is the SMILES notation for trifluoromethanesulfonic acid;1,2,3-tris(2-methoxyphenyl)-4-phenylsulfanylbenzene?
The canonical SMILES for trifluoromethanesulfonic acid;1,2,3-tris(2-methoxyphenyl)-4-phenylsulfanylbenzene is COc1ccccc1-c1ccc(Sc2ccccc2)c(-c2ccccc2OC)c1-c1ccccc1OC.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonic acid;1,2,3-tris(2-methoxyphenyl)-4-phenylsulfanylbenzene?
The InChIKey is TYXZKCUWUGOAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28O3S.CHF3O3S/c1-34-28-18-10-7-15-24(28)25-21-22-31(37-23-13-5-4-6-14-23)33(27-17-9-12-20-30(27)36-3)32(25)26-16-8-11-19-29(26)35-2;2-1(3,4)8(5,6)7/h4-22H,1-3H3;(H,5,6,7).
What are the key properties of trifluoromethanesulfonic acid;1,2,3-tris(2-methoxyphenyl)-4-phenylsulfanylbenzene?
trifluoromethanesulfonic acid;1,2,3-tris(2-methoxyphenyl)-4-phenylsulfanylbenzene has a molecular weight of 654.73 g/mol, XLogP of 9.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonic acid;1,2,3-tris(2-methoxyphenyl)-4-phenylsulfanylbenzene is sourced from PubChem (CID 162622919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).