2-[bis[4-[(2,6-dimethylphenyl)methyl]phenyl]methyl]benzenesulfonic acid

C37H36O3S — CID 159114903

IUPAC2-[bis[4-[(2,6-dimethylphenyl)methyl]phenyl]methyl]benzenesulfonic acid
SMILESCc1cccc(C)c1Cc1ccc(C(c2ccc(Cc3c(C)cccc3C)cc2)c2ccccc2S(=O)(=O)O)cc1
InChIInChI=1S/C37H36O3S/c1-25-9-7-10-26(2)34(25)23-29-15-19-31(20-16-29)37(33-13-5-6-14-36(33)41(38,39)40)32-21-17-30(18-22-32)24-35-27(3)11-8-12-28(35)4/h5-22,37H,23-24H2,1-4H3,(H,38,39,40)
InChIKeyFLNXXUFKOSUJTC-UHFFFAOYSA-N
MW560.76 g/mol
LogP8.53
Rot. Bonds8

About 2-[bis[4-[(2,6-dimethylphenyl)methyl]phenyl]methyl]benzenesulfonic acid

2-[bis[4-[(2,6-dimethylphenyl)methyl]phenyl]methyl]benzenesulfonic acid (PubChem CID 159114903) has the molecular formula C37H36O3S and a molecular weight of 560.76 g/mol. Its IUPAC name is 2-[bis[4-[(2,6-dimethylphenyl)methyl]phenyl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[bis[4-[(2,6-dimethylphenyl)methyl]phenyl]methyl]benzenesulfonic acid
PubChem CID159114903
Molecular FormulaC37H36O3S
Molecular Weight560.76 g/mol
Exact Mass560.24
IUPAC Name2-[bis[4-[(2,6-dimethylphenyl)methyl]phenyl]methyl]benzenesulfonic acid
SMILESCc1cccc(C)c1Cc1ccc(C(c2ccc(Cc3c(C)cccc3C)cc2)c2ccccc2S(=O)(=O)O)cc1
InChIInChI=1S/C37H36O3S/c1-25-9-7-10-26(2)34(25)23-29-15-19-31(20-16-29)37(33-13-5-6-14-36(33)41(38,39)40)32-21-17-30(18-22-32)24-35-27(3)11-8-12-28(35)4/h5-22,37H,23-24H2,1-4H3,(H,38,39,40)
InChIKeyFLNXXUFKOSUJTC-UHFFFAOYSA-N
XLogP8.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.76
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride
CID 173040566
2,4,6-trimethyl-3-[N-methyl-4-[(2-sulfophenyl)-[4-(N,2,4,6-tetramethyl-3-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid
CID 129024906
2-methylbenzenesulfonic acid
CID 6925
2-[bis[4-(N-butylanilino)-3-methylphenyl]methyl]benzenesulfonic acid
CID 155096409
ethane;2-methylbenzenesulfonic acid
CID 54049338
2-methylbenzenesulfonic acid;nickel
CID 174250296
2-methylbenzenesulfonic acid;hydroiodide
CID 173271723
2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride
CID 173034750
3-amino-5-[4-[[4-(3-amino-N,2,4,6-tetramethyl-5-sulfoanilino)phenyl]-(2-sulfophenyl)methyl]-N-methylanilino]-2,4,6-trimethylbenzenesulfonic acid
CID 129024909
2-[bis[4-(N-butyl-4-methylanilino)-3-methylphenyl]methyl]benzenesulfonic acid
CID 155096446
2,3-dimethylbenzenesulfonic acid;hydrobromide
CID 174797695
2-methylbenzenesulfonic acid;propane-1,2,3-triol
CID 174914041

Frequently Asked Questions

What is the IUPAC name of 2-[bis[4-[(2,6-dimethylphenyl)methyl]phenyl]methyl]benzenesulfonic acid?
The IUPAC name of 2-[bis[4-[(2,6-dimethylphenyl)methyl]phenyl]methyl]benzenesulfonic acid (CID 159114903) is 2-[bis[4-[(2,6-dimethylphenyl)methyl]phenyl]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[bis[4-[(2,6-dimethylphenyl)methyl]phenyl]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[bis[4-[(2,6-dimethylphenyl)methyl]phenyl]methyl]benzenesulfonic acid is Cc1cccc(C)c1Cc1ccc(C(c2ccc(Cc3c(C)cccc3C)cc2)c2ccccc2S(=O)(=O)O)cc1.
What is the InChIKey of 2-[bis[4-[(2,6-dimethylphenyl)methyl]phenyl]methyl]benzenesulfonic acid?
The InChIKey is FLNXXUFKOSUJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36O3S/c1-25-9-7-10-26(2)34(25)23-29-15-19-31(20-16-29)37(33-13-5-6-14-36(33)41(38,39)40)32-21-17-30(18-22-32)24-35-27(3)11-8-12-28(35)4/h5-22,37H,23-24H2,1-4H3,(H,38,39,40).
What are the key properties of 2-[bis[4-[(2,6-dimethylphenyl)methyl]phenyl]methyl]benzenesulfonic acid?
2-[bis[4-[(2,6-dimethylphenyl)methyl]phenyl]methyl]benzenesulfonic acid has a molecular weight of 560.76 g/mol, XLogP of 8.53, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[4-[(2,6-dimethylphenyl)methyl]phenyl]methyl]benzenesulfonic acid is sourced from PubChem (CID 159114903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).