2-hydroxy-4-methyl-3,5-bis(1-phenylethyl)benzenesulfonic acid

C23H24O4S — CID 19033629

IUPAC2-hydroxy-4-methyl-3,5-bis(1-phenylethyl)benzenesulfonic acid
SMILESCc1c(C(C)c2ccccc2)cc(S(=O)(=O)O)c(O)c1C(C)c1ccccc1
InChIInChI=1S/C23H24O4S/c1-15(18-10-6-4-7-11-18)20-14-21(28(25,26)27)23(24)22(17(20)3)16(2)19-12-8-5-9-13-19/h4-16,24H,1-3H3,(H,25,26,27)
InChIKeyPQQRTXLZGMRXJE-UHFFFAOYSA-N
MW396.51 g/mol
LogP5.25
Rot. Bonds5

About 2-hydroxy-4-methyl-3,5-bis(1-phenylethyl)benzenesulfonic acid

2-hydroxy-4-methyl-3,5-bis(1-phenylethyl)benzenesulfonic acid (PubChem CID 19033629) has the molecular formula C23H24O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-3,5-bis(1-phenylethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-4-methyl-3,5-bis(1-phenylethyl)benzenesulfonic acid
PubChem CID19033629
Molecular FormulaC23H24O4S
Molecular Weight396.51 g/mol
Exact Mass396.14
IUPAC Name2-hydroxy-4-methyl-3,5-bis(1-phenylethyl)benzenesulfonic acid
SMILESCc1c(C(C)c2ccccc2)cc(S(=O)(=O)O)c(O)c1C(C)c1ccccc1
InChIInChI=1S/C23H24O4S/c1-15(18-10-6-4-7-11-18)20-14-21(28(25,26)27)23(24)22(17(20)3)16(2)19-12-8-5-9-13-19/h4-16,24H,1-3H3,(H,25,26,27)
InChIKeyPQQRTXLZGMRXJE-UHFFFAOYSA-N
XLogP5.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hydroxy-4-methyl-3,5-bis(1-phenylethyl)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

4-hydroxy-2-methyl-5-(1-phenylethyl)benzenesulfonic acid
CID 19033725
3-methyl-2,6-bis(1-phenylethyl)-4-propan-2-ylphenol
CID 90085264
4-hydroxy-2-phenyl-5-(1-phenylethyl)benzene-1,3-disulfonic acid
CID 19033746
2-hydroxy-4-phenyl-5-(1-phenylethyl)benzenesulfonic acid
CID 54384791
5-(1,3-diphenylbutyl)-2-hydroxy-4-methylbenzenesulfonic acid
CID 19033723
1,2,3,4,5-pentamethyl-6-(1-phenylethyl)benzene
CID 54426646
2-methyl-1,3-bis(1-phenylethyl)benzene
CID 58862393
[2,3,4-tris(1-phenylethyl)phenyl] hydrogen sulfate
CID 67822105
2-hydroxy-3,4-bis(1-phenylethyl)benzoic acid
CID 14454114
2-tert-butyl-4-methyl-6-[(1R)-1-phenylethyl]phenol
CID 1271819
4-[4-hydroxy-2,6-bis(1-phenylethyl)phenyl]-3,5-bis(1-phenylethyl)phenol
CID 70559392
2,5-dimethyl-4-(1-phenylethyl)phenol
CID 44719973

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methyl-3,5-bis(1-phenylethyl)benzenesulfonic acid?
The IUPAC name of 2-hydroxy-4-methyl-3,5-bis(1-phenylethyl)benzenesulfonic acid (CID 19033629) is 2-hydroxy-4-methyl-3,5-bis(1-phenylethyl)benzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-4-methyl-3,5-bis(1-phenylethyl)benzenesulfonic acid?
The canonical SMILES for 2-hydroxy-4-methyl-3,5-bis(1-phenylethyl)benzenesulfonic acid is Cc1c(C(C)c2ccccc2)cc(S(=O)(=O)O)c(O)c1C(C)c1ccccc1.
What is the InChIKey of 2-hydroxy-4-methyl-3,5-bis(1-phenylethyl)benzenesulfonic acid?
The InChIKey is PQQRTXLZGMRXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4S/c1-15(18-10-6-4-7-11-18)20-14-21(28(25,26)27)23(24)22(17(20)3)16(2)19-12-8-5-9-13-19/h4-16,24H,1-3H3,(H,25,26,27).
What are the key properties of 2-hydroxy-4-methyl-3,5-bis(1-phenylethyl)benzenesulfonic acid?
2-hydroxy-4-methyl-3,5-bis(1-phenylethyl)benzenesulfonic acid has a molecular weight of 396.51 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-3,5-bis(1-phenylethyl)benzenesulfonic acid is sourced from PubChem (CID 19033629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).