1,2,3-tris[(4-methoxyphenyl)sulfonyl]benzene

C27H24O9S3 — CID 91532312

IUPAC1,2,3-tris[(4-methoxyphenyl)sulfonyl]benzene
SMILESCOc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)c3ccc(OC)cc3)c2S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H24O9S3/c1-34-19-7-13-22(14-8-19)37(28,29)25-5-4-6-26(38(30,31)23-15-9-20(35-2)10-16-23)27(25)39(32,33)24-17-11-21(36-3)12-18-24/h4-18H,1-3H3
InChIKeyQEYQGSKFOWLRPW-UHFFFAOYSA-N
MW588.68 g/mol
LogP4.21
Rot. Bonds9

About 1,2,3-tris[(4-methoxyphenyl)sulfonyl]benzene

1,2,3-tris[(4-methoxyphenyl)sulfonyl]benzene (PubChem CID 91532312) has the molecular formula C27H24O9S3 and a molecular weight of 588.68 g/mol. Its IUPAC name is 1,2,3-tris[(4-methoxyphenyl)sulfonyl]benzene.

Molecular Properties

Compound Name1,2,3-tris[(4-methoxyphenyl)sulfonyl]benzene
PubChem CID91532312
Molecular FormulaC27H24O9S3
Molecular Weight588.68 g/mol
Exact Mass588.06
IUPAC Name1,2,3-tris[(4-methoxyphenyl)sulfonyl]benzene
SMILESCOc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)c3ccc(OC)cc3)c2S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H24O9S3/c1-34-19-7-13-22(14-8-19)37(28,29)25-5-4-6-26(38(30,31)23-15-9-20(35-2)10-16-23)27(25)39(32,33)24-17-11-21(36-3)12-18-24/h4-18H,1-3H3
InChIKeyQEYQGSKFOWLRPW-UHFFFAOYSA-N
XLogP4.21
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.68
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1,2,3-tris[(4-methoxyphenyl)sulfonyl]benzene 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

1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
1,2,3-tris-(4-methylphenyl)sulfonylbenzene
CID 18699518
[4-(4-methoxyphenyl)sulfonylphenyl] hypoiodite
CID 118689702
1,4-dimethoxy-2-(4-methoxyphenyl)sulfonylbenzene
CID 132609518
1-(4-ethoxyphenyl)sulfonyl-4-methoxybenzene
CID 59120135
5,8-bis[(4-methoxyphenyl)sulfonyl]quinoxaline
CID 71186031
4-methoxybenzenesulfonyl iodide
CID 23080708
[4-(4-methoxyphenyl)sulfonylphenyl]methanol
CID 70863002
1,2-bis[(4-methoxyphenyl)sulfonyl]-3,5-dinitrobenzene
CID 15808495
4-(4-methoxyphenyl)sulfonyl-5-methylbenzene-1,2-diol
CID 23312060
4-(4-methoxyphenyl)sulfonyl-2,3-dimethylpyridine
CID 54189244
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene
CID 158042386

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tris[(4-methoxyphenyl)sulfonyl]benzene?
The IUPAC name of 1,2,3-tris[(4-methoxyphenyl)sulfonyl]benzene (CID 91532312) is 1,2,3-tris[(4-methoxyphenyl)sulfonyl]benzene.
What is the SMILES notation for 1,2,3-tris[(4-methoxyphenyl)sulfonyl]benzene?
The canonical SMILES for 1,2,3-tris[(4-methoxyphenyl)sulfonyl]benzene is COc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)c3ccc(OC)cc3)c2S(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1,2,3-tris[(4-methoxyphenyl)sulfonyl]benzene?
The InChIKey is QEYQGSKFOWLRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O9S3/c1-34-19-7-13-22(14-8-19)37(28,29)25-5-4-6-26(38(30,31)23-15-9-20(35-2)10-16-23)27(25)39(32,33)24-17-11-21(36-3)12-18-24/h4-18H,1-3H3.
What are the key properties of 1,2,3-tris[(4-methoxyphenyl)sulfonyl]benzene?
1,2,3-tris[(4-methoxyphenyl)sulfonyl]benzene has a molecular weight of 588.68 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris[(4-methoxyphenyl)sulfonyl]benzene is sourced from PubChem (CID 91532312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).