trifluoromethanesulfonic acid;2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene

C50H51F3O6S — CID 159281385

IUPACtrifluoromethanesulfonic acid;2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene
SMILESCC(C)(C)Oc1ccc(-c2c(-c3ccccc3)c3c(c(-c4ccc(OC(C)(C)C)cc4)c2-c2ccc(OC(C)(C)C)cc2)-c2ccccc2C3)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C49H50O3.CHF3O3S/c1-47(2,3)50-37-25-19-33(20-26-37)43-42(32-15-11-10-12-16-32)41-31-36-17-13-14-18-40(36)46(41)45(35-23-29-39(30-24-35)52-49(7,8)9)44(43)34-21-27-38(28-22-34)51-48(4,5)6;2-1(3,4)8(5,6)7/h10-30H,31H2,1-9H3;(H,5,6,7)
InChIKeyKYYQXAPWJLIQLT-UHFFFAOYSA-N
MW837.01 g/mol
LogP13.85
Rot. Bonds7

About trifluoromethanesulfonic acid;2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene

trifluoromethanesulfonic acid;2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene (PubChem CID 159281385) has the molecular formula C50H51F3O6S and a molecular weight of 837.01 g/mol. Its IUPAC name is trifluoromethanesulfonic acid;2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene.

Molecular Properties

Compound Nametrifluoromethanesulfonic acid;2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene
PubChem CID159281385
Molecular FormulaC50H51F3O6S
Molecular Weight837.01 g/mol
Exact Mass836.34
IUPAC Nametrifluoromethanesulfonic acid;2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene
SMILESCC(C)(C)Oc1ccc(-c2c(-c3ccccc3)c3c(c(-c4ccc(OC(C)(C)C)cc4)c2-c2ccc(OC(C)(C)C)cc2)-c2ccccc2C3)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C49H50O3.CHF3O3S/c1-47(2,3)50-37-25-19-33(20-26-37)43-42(32-15-11-10-12-16-32)41-31-36-17-13-14-18-40(36)46(41)45(35-23-29-39(30-24-35)52-49(7,8)9)44(43)34-21-27-38(28-22-34)51-48(4,5)6;2-1(3,4)8(5,6)7/h10-30H,31H2,1-9H3;(H,5,6,7)
InChIKeyKYYQXAPWJLIQLT-UHFFFAOYSA-N
XLogP13.85
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.01
LogP ≤ 513.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

tFPO-CF2-3HitFB
CID 71811618
tFPO-CF2-2tFB
CID 71811620
tFPO-CF2-MetFB
CID 117962235
tFPO-CF2-2HitFT
CID 134241696
tFPO-CF2-4HitFT
CID 134241697
tFPO-CF2-3HitFT
CID 134241699
tFPO-CF2-4HiFB
CID 134437849
tFPO-CF2-3HiFB
CID 134437850
tFPO-CF2-2HiFB
CID 134437852
4,7-bis(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene
CID 53473732
Bis-(4-octyloxyphenyl)fluorene
CID 129860614
2-Ethoxy-7-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1,8,9,9-tetrafluorofluorene
CID 12067453

Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonic acid;2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene?
The IUPAC name of trifluoromethanesulfonic acid;2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene (CID 159281385) is trifluoromethanesulfonic acid;2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene.
What is the SMILES notation for trifluoromethanesulfonic acid;2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene?
The canonical SMILES for trifluoromethanesulfonic acid;2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene is CC(C)(C)Oc1ccc(-c2c(-c3ccccc3)c3c(c(-c4ccc(OC(C)(C)C)cc4)c2-c2ccc(OC(C)(C)C)cc2)-c2ccccc2C3)cc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonic acid;2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene?
The InChIKey is KYYQXAPWJLIQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50O3.CHF3O3S/c1-47(2,3)50-37-25-19-33(20-26-37)43-42(32-15-11-10-12-16-32)41-31-36-17-13-14-18-40(36)46(41)45(35-23-29-39(30-24-35)52-49(7,8)9)44(43)34-21-27-38(28-22-34)51-48(4,5)6;2-1(3,4)8(5,6)7/h10-30H,31H2,1-9H3;(H,5,6,7).
What are the key properties of trifluoromethanesulfonic acid;2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene?
trifluoromethanesulfonic acid;2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene has a molecular weight of 837.01 g/mol, XLogP of 13.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonic acid;2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene is sourced from PubChem (CID 159281385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).