(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate

C29H33BF3NO4S — CID 11753296

IUPAC(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate
SMILESCc1cc(C)cc(C2(c3cc(C)cc(C)c3)OB(c3ccccc3C)[NH+]3CCC[C@H]32)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H32BNO.CHF3O3S/c1-19-13-20(2)16-24(15-19)28(25-17-21(3)14-22(4)18-25)27-11-8-12-30(27)29(31-28)26-10-7-6-9-23(26)5;2-1(3,4)8(5,6)7/h6-7,9-10,13-18,27H,8,11-12H2,1-5H3;(H,5,6,7)/t27-;/m0./s1
InChIKeyRQUOVUNADJBKOW-YCBFMBTMSA-N
MW559.46 g/mol
LogP4.00
Rot. Bonds3

About (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate

(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate (PubChem CID 11753296) has the molecular formula C29H33BF3NO4S and a molecular weight of 559.46 g/mol. Its IUPAC name is (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate
PubChem CID11753296
Molecular FormulaC29H33BF3NO4S
Molecular Weight559.46 g/mol
Exact Mass559.22
IUPAC Name(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate
SMILESCc1cc(C)cc(C2(c3cc(C)cc(C)c3)OB(c3ccccc3C)[NH+]3CCC[C@H]32)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H32BNO.CHF3O3S/c1-19-13-20(2)16-24(15-19)28(25-17-21(3)14-22(4)18-25)27-11-8-12-30(27)29(31-28)26-10-7-6-9-23(26)5;2-1(3,4)8(5,6)7/h6-7,9-10,13-18,27H,8,11-12H2,1-5H3;(H,5,6,7)/t27-;/m0./s1
InChIKeyRQUOVUNADJBKOW-YCBFMBTMSA-N
XLogP4.00
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 11388377
(3aS)-1-(2-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate
CID 56651396
1,3,3-Tri-phenyltetrahydro-3h-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium trifluoromethanesulfonate
CID 129740174
(3aS)-5,5-difluoro-1-(2-methylphenyl)-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane
CID 134846544
(3aR)-1-(4-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 134991561
(3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-3a,4,6,7-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium
CID 155937309
(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2,4,6-trifluorophenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 162405670
(3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium
CID 164667243
(3aS)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 164672627
(3aS)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 164672628
(3aS)-3,3-bis(2,3-dimethylphenyl)-1-phenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 176428959
(3aS)-3,3-bis(3,5-dimethylphenyl)-1-[2-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane
CID 176431530

Frequently Asked Questions

What is the IUPAC name of (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate?
The IUPAC name of (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate (CID 11753296) is (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate.
What is the SMILES notation for (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate?
The canonical SMILES for (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate is Cc1cc(C)cc(C2(c3cc(C)cc(C)c3)OB(c3ccccc3C)[NH+]3CCC[C@H]32)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate?
The InChIKey is RQUOVUNADJBKOW-YCBFMBTMSA-N. The full InChI is InChI=1S/C28H32BNO.CHF3O3S/c1-19-13-20(2)16-24(15-19)28(25-17-21(3)14-22(4)18-25)27-11-8-12-30(27)29(31-28)26-10-7-6-9-23(26)5;2-1(3,4)8(5,6)7/h6-7,9-10,13-18,27H,8,11-12H2,1-5H3;(H,5,6,7)/t27-;/m0./s1.
What are the key properties of (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate?
(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate has a molecular weight of 559.46 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate is sourced from PubChem (CID 11753296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).