4-tert-butyl-3,5-dichlorobenzenesulfonic acid

C10H12Cl2O3S — CID 134464430

IUPAC4-tert-butyl-3,5-dichlorobenzenesulfonic acid
SMILESCC(C)(C)c1c(Cl)cc(S(=O)(=O)O)cc1Cl
InChIInChI=1S/C10H12Cl2O3S/c1-10(2,3)9-7(11)4-6(5-8(9)12)16(13,14)15/h4-5H,1-3H3,(H,13,14,15)
InChIKeyQOBCXUWPXUKIPB-UHFFFAOYSA-N
MW283.18 g/mol
LogP3.54
Rot. Bonds1

About 4-tert-butyl-3,5-dichlorobenzenesulfonic acid

4-tert-butyl-3,5-dichlorobenzenesulfonic acid (PubChem CID 134464430) has the molecular formula C10H12Cl2O3S and a molecular weight of 283.18 g/mol. Its IUPAC name is 4-tert-butyl-3,5-dichlorobenzenesulfonic acid.

Molecular Properties

Compound Name4-tert-butyl-3,5-dichlorobenzenesulfonic acid
PubChem CID134464430
Molecular FormulaC10H12Cl2O3S
Molecular Weight283.18 g/mol
Exact Mass281.99
IUPAC Name4-tert-butyl-3,5-dichlorobenzenesulfonic acid
SMILESCC(C)(C)c1c(Cl)cc(S(=O)(=O)O)cc1Cl
InChIInChI=1S/C10H12Cl2O3S/c1-10(2,3)9-7(11)4-6(5-8(9)12)16(13,14)15/h4-5H,1-3H3,(H,13,14,15)
InChIKeyQOBCXUWPXUKIPB-UHFFFAOYSA-N
XLogP3.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.18
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-3,5-dichlorobenzenesulfonic 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-tert-butyl-3,5-diformylbenzenesulfonic acid
CID 58734735
3-amino-5-chloro-4-hydroxybenzenesulfonic acid
CID 22133
(2,3-dichloro-5-sulfophenyl)chloranium
CID 163879358
4-tert-butyl-3,5-bis(methylsulfanylperoxy)benzenesulfonic acid
CID 58734588
calcium;3-chloro-4-methylbenzenesulfonic acid;hydride
CID 173480184
methyl 4-tert-butyl-3,5-dichlorobenzoate
CID 175520763
3,5-dichloro-4-dodecylbenzenesulfonic acid
CID 87360168
3,5-dichloro-4-octylbenzenesulfonic acid
CID 87360895
3,5-Dichloro-2-hydroxybenzenesulfonic acid disodium salt
CID 87271498
3,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174647356
1-tert-butylazulene-5,7-disulfonic acid
CID 151297693
3-bromo-2-tert-butylbenzenesulfonic acid
CID 174858905

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3,5-dichlorobenzenesulfonic acid?
The IUPAC name of 4-tert-butyl-3,5-dichlorobenzenesulfonic acid (CID 134464430) is 4-tert-butyl-3,5-dichlorobenzenesulfonic acid.
What is the SMILES notation for 4-tert-butyl-3,5-dichlorobenzenesulfonic acid?
The canonical SMILES for 4-tert-butyl-3,5-dichlorobenzenesulfonic acid is CC(C)(C)c1c(Cl)cc(S(=O)(=O)O)cc1Cl.
What is the InChIKey of 4-tert-butyl-3,5-dichlorobenzenesulfonic acid?
The InChIKey is QOBCXUWPXUKIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2O3S/c1-10(2,3)9-7(11)4-6(5-8(9)12)16(13,14)15/h4-5H,1-3H3,(H,13,14,15).
What are the key properties of 4-tert-butyl-3,5-dichlorobenzenesulfonic acid?
4-tert-butyl-3,5-dichlorobenzenesulfonic acid has a molecular weight of 283.18 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3,5-dichlorobenzenesulfonic acid is sourced from PubChem (CID 134464430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).