2-(trifluoromethyl)benzenesulfonic acid;1,2,3-tris(4-methoxyphenyl)-9H-fluorene

C41H33F3O6S — CID 159657807

IUPAC2-(trifluoromethyl)benzenesulfonic acid;1,2,3-tris(4-methoxyphenyl)-9H-fluorene
SMILESCOc1ccc(-c2cc3c(c(-c4ccc(OC)cc4)c2-c2ccc(OC)cc2)Cc2ccccc2-3)cc1.O=S(=O)(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C34H28O3.C7H5F3O3S/c1-35-26-14-8-22(9-15-26)30-21-31-29-7-5-4-6-25(29)20-32(31)34(24-12-18-28(37-3)19-13-24)33(30)23-10-16-27(36-2)17-11-23;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h4-19,21H,20H2,1-3H3;1-4H,(H,11,12,13)
InChIKeyMSKBTHACXJTPHX-UHFFFAOYSA-N
MW710.77 g/mol
LogP10.24
Rot. Bonds7

About 2-(trifluoromethyl)benzenesulfonic acid;1,2,3-tris(4-methoxyphenyl)-9H-fluorene

2-(trifluoromethyl)benzenesulfonic acid;1,2,3-tris(4-methoxyphenyl)-9H-fluorene (PubChem CID 159657807) has the molecular formula C41H33F3O6S and a molecular weight of 710.77 g/mol. Its IUPAC name is 2-(trifluoromethyl)benzenesulfonic acid;1,2,3-tris(4-methoxyphenyl)-9H-fluorene.

Molecular Properties

Compound Name2-(trifluoromethyl)benzenesulfonic acid;1,2,3-tris(4-methoxyphenyl)-9H-fluorene
PubChem CID159657807
Molecular FormulaC41H33F3O6S
Molecular Weight710.77 g/mol
Exact Mass710.19
IUPAC Name2-(trifluoromethyl)benzenesulfonic acid;1,2,3-tris(4-methoxyphenyl)-9H-fluorene
SMILESCOc1ccc(-c2cc3c(c(-c4ccc(OC)cc4)c2-c2ccc(OC)cc2)Cc2ccccc2-3)cc1.O=S(=O)(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C34H28O3.C7H5F3O3S/c1-35-26-14-8-22(9-15-26)30-21-31-29-7-5-4-6-25(29)20-32(31)34(24-12-18-28(37-3)19-13-24)33(30)23-10-16-27(36-2)17-11-23;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h4-19,21H,20H2,1-3H3;1-4H,(H,11,12,13)
InChIKeyMSKBTHACXJTPHX-UHFFFAOYSA-N
XLogP10.24
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.77
LogP ≤ 510.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(trifluoromethyl)benzenesulfonic acid;1,2,3-tris(4-methoxyphenyl)-9H-fluorene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(4-Methoxyphenyl)-9-[4-[4-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]fluorene
CID 57595073
1,1,2,2-Tetrafluoro-2-[(2',6,7'-trimethyl-9,9'-spirobi[fluorene]-3-yl)oxy]ethanesulfonic acid
CID 59724384
Bis[4-(benzenesulfonyl)phenyl]-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]sulfanium;trifluoromethanesulfonic acid
CID 87320577
[9,9-Bis(4-methoxyphenyl)fluoren-2-yl]-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonic acid
CID 87320621
[2-Fluoro-4-[9-[3-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate
CID 87583425
[3-Fluoro-4-[9-[2-fluoro-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate
CID 87600321
9,9-Bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluorene-2,7-disulfonic acid
CID 87813181
5-(10-Naphthalen-2-ylanthracen-9-yl)-2-(trifluoromethoxy)benzenesulfonic acid
CID 88950866
1-Benzhydryl-4-octoxybenzene;2-benzhydryl-1,3,5-trimethylbenzene;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)
CID 91177886
4-[5-[4-(3,4-Dimethylphenyl)phenyl]-3-(3,4-disulfophenyl)-2-[4-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]-3-(trifluoromethyl)phenyl]phenyl]-4,6-diphenylphenyl]benzene-1,2-disulfonic acid
CID 117842242
[2-[2-[2-Methoxy-4-[[2-methoxy-4-[[2-methoxy-4-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-5-methylphenyl]methyl]-5-methylphenyl]propyl]-4,5-dimethylphenyl] trifluoromethanesulfonate
CID 118939989
1-[2-Methoxy-6-(trifluoromethyl)naphthalen-1-yl]naphthalene-2-sulfonic acid
CID 140019690

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)benzenesulfonic acid;1,2,3-tris(4-methoxyphenyl)-9H-fluorene?
The IUPAC name of 2-(trifluoromethyl)benzenesulfonic acid;1,2,3-tris(4-methoxyphenyl)-9H-fluorene (CID 159657807) is 2-(trifluoromethyl)benzenesulfonic acid;1,2,3-tris(4-methoxyphenyl)-9H-fluorene.
What is the SMILES notation for 2-(trifluoromethyl)benzenesulfonic acid;1,2,3-tris(4-methoxyphenyl)-9H-fluorene?
The canonical SMILES for 2-(trifluoromethyl)benzenesulfonic acid;1,2,3-tris(4-methoxyphenyl)-9H-fluorene is COc1ccc(-c2cc3c(c(-c4ccc(OC)cc4)c2-c2ccc(OC)cc2)Cc2ccccc2-3)cc1.O=S(=O)(O)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)benzenesulfonic acid;1,2,3-tris(4-methoxyphenyl)-9H-fluorene?
The InChIKey is MSKBTHACXJTPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28O3.C7H5F3O3S/c1-35-26-14-8-22(9-15-26)30-21-31-29-7-5-4-6-25(29)20-32(31)34(24-12-18-28(37-3)19-13-24)33(30)23-10-16-27(36-2)17-11-23;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h4-19,21H,20H2,1-3H3;1-4H,(H,11,12,13).
What are the key properties of 2-(trifluoromethyl)benzenesulfonic acid;1,2,3-tris(4-methoxyphenyl)-9H-fluorene?
2-(trifluoromethyl)benzenesulfonic acid;1,2,3-tris(4-methoxyphenyl)-9H-fluorene has a molecular weight of 710.77 g/mol, XLogP of 10.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)benzenesulfonic acid;1,2,3-tris(4-methoxyphenyl)-9H-fluorene is sourced from PubChem (CID 159657807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).