2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid

C32H26O9S3 — CID 58944105

IUPAC2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)c2ccc(Oc3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)c(S(=O)(=O)O)c3)cc2)cc1
InChIInChI=1S/C32H26O9S3/c1-22-3-12-27(13-4-22)42(33,34)29-16-7-24(8-17-29)40-26-11-20-31(32(21-26)44(37,38)39)41-25-9-18-30(19-10-25)43(35,36)28-14-5-23(2)6-15-28/h3-21H,1-2H3,(H,37,38,39)
InChIKeyBNSBPLQTYWRVAZ-UHFFFAOYSA-N
MW650.75 g/mol
LogP6.80
Rot. Bonds9

About 2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid

2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid (PubChem CID 58944105) has the molecular formula C32H26O9S3 and a molecular weight of 650.75 g/mol. Its IUPAC name is 2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid.

Molecular Properties

Compound Name2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
PubChem CID58944105
Molecular FormulaC32H26O9S3
Molecular Weight650.75 g/mol
Exact Mass650.07
IUPAC Name2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)c2ccc(Oc3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)c(S(=O)(=O)O)c3)cc2)cc1
InChIInChI=1S/C32H26O9S3/c1-22-3-12-27(13-4-22)42(33,34)29-16-7-24(8-17-29)40-26-11-20-31(32(21-26)44(37,38)39)41-25-9-18-30(19-10-25)43(35,36)28-14-5-23(2)6-15-28/h3-21H,1-2H3,(H,37,38,39)
InChIKeyBNSBPLQTYWRVAZ-UHFFFAOYSA-N
XLogP6.80
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.75
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid 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

5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 135215271
2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid
CID 58185878
2-[4-[3-(4-methoxyphenyl)phenyl]phenoxy]-5-[4-[4-[6-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pyridin-1-ium-2-yl]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 58599603
5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
CID 58214163
5-methyl-2-phenoxybenzenesulfonic acid
CID 150904411
2-tert-butyl-5-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]-3-sulfophenyl]benzenesulfonic acid
CID 89065484
2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid
CID 130396430
2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
CID 140563367
2-tert-butyl-5-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 144898568
4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenol
CID 90321363
1-methyl-3-[4-(4-methylphenyl)sulfonylphenoxy]benzene
CID 786799
methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 90873606

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid?
The IUPAC name of 2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid (CID 58944105) is 2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid.
What is the SMILES notation for 2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid?
The canonical SMILES for 2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid is Cc1ccc(S(=O)(=O)c2ccc(Oc3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)c(S(=O)(=O)O)c3)cc2)cc1.
What is the InChIKey of 2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid?
The InChIKey is BNSBPLQTYWRVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O9S3/c1-22-3-12-27(13-4-22)42(33,34)29-16-7-24(8-17-29)40-26-11-20-31(32(21-26)44(37,38)39)41-25-9-18-30(19-10-25)43(35,36)28-14-5-23(2)6-15-28/h3-21H,1-2H3,(H,37,38,39).
What are the key properties of 2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid?
2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid has a molecular weight of 650.75 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid is sourced from PubChem (CID 58944105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).