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

C42H38O4S — CID 172859889

IUPAC4-methylbenzenesulfonic acid;3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2-diphenyl-9H-fluorene
SMILESCC(C)(C)Oc1ccc(-c2cc3c(c(-c4ccccc4)c2-c2ccccc2)Cc2ccccc2-3)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C35H30O.C7H8O3S/c1-35(2,3)36-28-20-18-24(19-21-28)30-23-31-29-17-11-10-16-27(29)22-32(31)34(26-14-8-5-9-15-26)33(30)25-12-6-4-7-13-25;1-6-2-4-7(5-3-6)11(8,9)10/h4-21,23H,22H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyZFBJUBGBKIBSTL-UHFFFAOYSA-N
MW638.83 g/mol
LogP10.68
Rot. Bonds5

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

4-methylbenzenesulfonic acid;3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2-diphenyl-9H-fluorene (PubChem CID 172859889) has the molecular formula C42H38O4S and a molecular weight of 638.83 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2-diphenyl-9H-fluorene.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2-diphenyl-9H-fluorene
PubChem CID172859889
Molecular FormulaC42H38O4S
Molecular Weight638.83 g/mol
Exact Mass638.25
IUPAC Name4-methylbenzenesulfonic acid;3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2-diphenyl-9H-fluorene
SMILESCC(C)(C)Oc1ccc(-c2cc3c(c(-c4ccccc4)c2-c2ccccc2)Cc2ccccc2-3)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C35H30O.C7H8O3S/c1-35(2,3)36-28-20-18-24(19-21-28)30-23-31-29-17-11-10-16-27(29)22-32(31)34(26-14-8-5-9-15-26)33(30)25-12-6-4-7-13-25;1-6-2-4-7(5-3-6)11(8,9)10/h4-21,23H,22H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyZFBJUBGBKIBSTL-UHFFFAOYSA-N
XLogP10.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.83
LogP ≤ 510.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-diphenyl-1-[4-(trifluoromethyl)phenyl]-9H-fluorene
CID 151214779
1-[2-(2,3-diphenyl-9H-fluoren-1-yl)ethenyl]-2,3-diphenyl-9H-fluorene
CID 150549233
2,3-bis(3,5-dimethylphenyl)-1-(4-fluorophenyl)-9H-fluorene
CID 151991768
1-phenyl-9H-fluorene;4-(trifluoromethyl)benzenesulfonic acid
CID 158777181
4-(2,4,6-triphenylphenyl)benzenesulfonic acid
CID 155640355
azulene;4-methylbenzenesulfonic acid
CID 172756596
2,4-dimethyl-3,5-diphenylbenzenethiol;4-methylbenzenesulfonic acid
CID 173224409
1-(2,3-dimethyl-9H-fluoren-1-yl)-2,3-diphenylanthracene
CID 166544861
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-[5-methyl-2-(4-methyl-2-phenoxyphenyl)phenoxy]benzenesulfonic acid
CID 164811242
1,2,3,4-tetraphenyl-9H-fluorene;trifluoromethanesulfonic acid
CID 158607547
4-methylbenzenesulfonic acid;2-methyl-3,4-diphenylbenzenethiol
CID 173224580

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2-diphenyl-9H-fluorene?
The IUPAC name of 4-methylbenzenesulfonic acid;3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2-diphenyl-9H-fluorene (CID 172859889) is 4-methylbenzenesulfonic acid;3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2-diphenyl-9H-fluorene.
What is the SMILES notation for 4-methylbenzenesulfonic acid;3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2-diphenyl-9H-fluorene?
The canonical SMILES for 4-methylbenzenesulfonic acid;3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2-diphenyl-9H-fluorene is CC(C)(C)Oc1ccc(-c2cc3c(c(-c4ccccc4)c2-c2ccccc2)Cc2ccccc2-3)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2-diphenyl-9H-fluorene?
The InChIKey is ZFBJUBGBKIBSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30O.C7H8O3S/c1-35(2,3)36-28-20-18-24(19-21-28)30-23-31-29-17-11-10-16-27(29)22-32(31)34(26-14-8-5-9-15-26)33(30)25-12-6-4-7-13-25;1-6-2-4-7(5-3-6)11(8,9)10/h4-21,23H,22H2,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2-diphenyl-9H-fluorene?
4-methylbenzenesulfonic acid;3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2-diphenyl-9H-fluorene has a molecular weight of 638.83 g/mol, XLogP of 10.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2-diphenyl-9H-fluorene is sourced from PubChem (CID 172859889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).