methanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene

C25H34O9S3 — CID 91314027

IUPACmethanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene
SMILESCS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(CCc2ccc(-c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C22H22.3CH4O3S/c1-17-3-7-19(8-4-17)9-10-20-11-15-22(16-12-20)21-13-5-18(2)6-14-21;3*1-5(2,3)4/h3-8,11-16H,9-10H2,1-2H3;3*1H3,(H,2,3,4)
InChIKeyXEXPBKFLXXDHQM-UHFFFAOYSA-N
MW574.74 g/mol
LogP4.27
Rot. Bonds4

About methanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene

methanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene (PubChem CID 91314027) has the molecular formula C25H34O9S3 and a molecular weight of 574.74 g/mol. Its IUPAC name is methanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene.

Molecular Properties

Compound Namemethanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene
PubChem CID91314027
Molecular FormulaC25H34O9S3
Molecular Weight574.74 g/mol
Exact Mass574.14
IUPAC Namemethanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene
SMILESCS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(CCc2ccc(-c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C22H22.3CH4O3S/c1-17-3-7-19(8-4-17)9-10-20-11-15-22(16-12-20)21-13-5-18(2)6-14-21;3*1-5(2,3)4/h3-8,11-16H,9-10H2,1-2H3;3*1H3,(H,2,3,4)
InChIKeyXEXPBKFLXXDHQM-UHFFFAOYSA-N
XLogP4.27
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.74
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]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-methyl-4-[4-[2-(4-propylphenyl)ethyl]phenyl]benzene
CID 140875006
ethane;1-methyl-4-(2-methylsulfonylethyl)benzene
CID 143460144
1,4-bis[2-(4-methylphenyl)ethyl]benzene;fluoromethane
CID 91266439
acetylene;bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid
CID 175226475
1-methyl-4-[2-[2-(4-methylphenyl)ethylsulfonyl]ethyl]benzene
CID 70410777
sulfuric acid;1,4-xylene
CID 18423372
1-amino-3-(4-methylphenyl)propane-1-sulfonic acid
CID 175464226
1-methyl-4-(4-propylphenyl)benzene
CID 157416879
3-[4-(4-methylphenyl)phenyl]propanal
CID 145376842
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
methanesulfonic acid;4-methylaniline
CID 175567140
1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid
CID 141465682

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene?
The IUPAC name of methanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene (CID 91314027) is methanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene.
What is the SMILES notation for methanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene?
The canonical SMILES for methanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene is CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(CCc2ccc(-c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of methanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene?
The InChIKey is XEXPBKFLXXDHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22.3CH4O3S/c1-17-3-7-19(8-4-17)9-10-20-11-15-22(16-12-20)21-13-5-18(2)6-14-21;3*1-5(2,3)4/h3-8,11-16H,9-10H2,1-2H3;3*1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene?
methanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene has a molecular weight of 574.74 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene is sourced from PubChem (CID 91314027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).