4-(2-methylpropyl)-3-(2-propan-2-ylphenoxy)benzenesulfonic acid

C19H24O4S — CID 88638367

IUPAC4-(2-methylpropyl)-3-(2-propan-2-ylphenoxy)benzenesulfonic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)O)cc1Oc1ccccc1C(C)C
InChIInChI=1S/C19H24O4S/c1-13(2)11-15-9-10-16(24(20,21)22)12-19(15)23-18-8-6-5-7-17(18)14(3)4/h5-10,12-14H,11H2,1-4H3,(H,20,21,22)
InChIKeyPLGIFHAXSKTABV-UHFFFAOYSA-N
MW348.46 g/mol
LogP5.05
Rot. Bonds6

About 4-(2-methylpropyl)-3-(2-propan-2-ylphenoxy)benzenesulfonic acid

4-(2-methylpropyl)-3-(2-propan-2-ylphenoxy)benzenesulfonic acid (PubChem CID 88638367) has the molecular formula C19H24O4S and a molecular weight of 348.46 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-(2-propan-2-ylphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-(2-propan-2-ylphenoxy)benzenesulfonic acid
PubChem CID88638367
Molecular FormulaC19H24O4S
Molecular Weight348.46 g/mol
Exact Mass348.14
IUPAC Name4-(2-methylpropyl)-3-(2-propan-2-ylphenoxy)benzenesulfonic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)O)cc1Oc1ccccc1C(C)C
InChIInChI=1S/C19H24O4S/c1-13(2)11-15-9-10-16(24(20,21)22)12-19(15)23-18-8-6-5-7-17(18)14(3)4/h5-10,12-14H,11H2,1-4H3,(H,20,21,22)
InChIKeyPLGIFHAXSKTABV-UHFFFAOYSA-N
XLogP5.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-methylpropyl)-3-(2-propan-2-ylphenoxy)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-[2-methyl-3-(2-propan-2-ylphenoxy)propyl]benzenesulfonic acid
CID 172839423
1-[4-chloro-2-(2-propan-2-ylphenoxy)phenyl]propan-2-amine
CID 114862989
3-(2-hydroxyphenoxy)-4-tridecylbenzenesulfonic acid
CID 101296462
3-amino-4-propan-2-ylbenzenesulfonic acid
CID 139685874
4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid
CID 43364865
lithium;hydride;3-(2-methylpropyl)-4-pentadecylbenzenesulfonic acid
CID 173455208
3-amino-4-(2-methylphenoxy)benzenesulfonic acid
CID 18959894
4-methyl-3-propan-2-ylbenzenesulfonic acid
CID 18705549
2,6-di(propan-2-yl)benzenesulfonic acid
CID 18935127
5-chloro-2-(2-propan-2-ylphenoxy)benzoic acid
CID 63460702
4-(bromomethyl)-3-phenylmethoxybenzenesulfonic acid
CID 19956572
potassium 4-sulfo-2-(2-undecylphenoxy)phenolate
CID 101295722

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-(2-propan-2-ylphenoxy)benzenesulfonic acid?
The IUPAC name of 4-(2-methylpropyl)-3-(2-propan-2-ylphenoxy)benzenesulfonic acid (CID 88638367) is 4-(2-methylpropyl)-3-(2-propan-2-ylphenoxy)benzenesulfonic acid.
What is the SMILES notation for 4-(2-methylpropyl)-3-(2-propan-2-ylphenoxy)benzenesulfonic acid?
The canonical SMILES for 4-(2-methylpropyl)-3-(2-propan-2-ylphenoxy)benzenesulfonic acid is CC(C)Cc1ccc(S(=O)(=O)O)cc1Oc1ccccc1C(C)C.
What is the InChIKey of 4-(2-methylpropyl)-3-(2-propan-2-ylphenoxy)benzenesulfonic acid?
The InChIKey is PLGIFHAXSKTABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4S/c1-13(2)11-15-9-10-16(24(20,21)22)12-19(15)23-18-8-6-5-7-17(18)14(3)4/h5-10,12-14H,11H2,1-4H3,(H,20,21,22).
What are the key properties of 4-(2-methylpropyl)-3-(2-propan-2-ylphenoxy)benzenesulfonic acid?
4-(2-methylpropyl)-3-(2-propan-2-ylphenoxy)benzenesulfonic acid has a molecular weight of 348.46 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-(2-propan-2-ylphenoxy)benzenesulfonic acid is sourced from PubChem (CID 88638367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).