4-[(2,4-dichlorophenyl)sulfanylmethyl]benzenesulfinic acid

C13H10Cl2O2S2 — CID 118861555

IUPAC4-[(2,4-dichlorophenyl)sulfanylmethyl]benzenesulfinic acid
SMILESO=S(O)c1ccc(CSc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C13H10Cl2O2S2/c14-10-3-6-13(12(15)7-10)18-8-9-1-4-11(5-2-9)19(16)17/h1-7H,8H2,(H,16,17)
InChIKeyOYCPCXREPJJNBI-UHFFFAOYSA-N
MW333.26 g/mol
LogP4.87
Rot. Bonds4

About 4-[(2,4-dichlorophenyl)sulfanylmethyl]benzenesulfinic acid

4-[(2,4-dichlorophenyl)sulfanylmethyl]benzenesulfinic acid (PubChem CID 118861555) has the molecular formula C13H10Cl2O2S2 and a molecular weight of 333.26 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)sulfanylmethyl]benzenesulfinic acid.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)sulfanylmethyl]benzenesulfinic acid
PubChem CID118861555
Molecular FormulaC13H10Cl2O2S2
Molecular Weight333.26 g/mol
Exact Mass331.95
IUPAC Name4-[(2,4-dichlorophenyl)sulfanylmethyl]benzenesulfinic acid
SMILESO=S(O)c1ccc(CSc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C13H10Cl2O2S2/c14-10-3-6-13(12(15)7-10)18-8-9-1-4-11(5-2-9)19(16)17/h1-7H,8H2,(H,16,17)
InChIKeyOYCPCXREPJJNBI-UHFFFAOYSA-N
XLogP4.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(2,4-dichlorophenyl)sulfanylmethyl]benzenesulfinic 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

p-Chlorobenzyl-p-chlorophenyl sulfone
CID 96162
2,4-Dichloro-1-[(4-chlorophenyl)sulfonylmethyl]benzene
CID 237765
1-Chloro-2-{[(4-methylphenyl)sulfonyl]methyl}benzene
CID 958558
p-Chlorobenzyl-p-chlorophenyl sulfoxide
CID 312171
E-4-chlorostyryl 4-chlorophenyl sulfone
CID 9839787
1-Chloro-4-(4-methylbenzene-1-sulfonyl)benzene
CID 286219
1-Chloro-4-(benzylsulfonyl)benzene
CID 346672
1-chloro-3-[(E)-2-(4-chlorophenyl)sulfonylethenyl]benzene
CID 76314568
1-chloro-2-[(E)-2-(4-chlorophenyl)sulfonylethenyl]benzene
CID 76332691
1,3-Dichloro-2-[[(4-methylphenyl)sulfonyl]methyl]benzene
CID 2820536
4-Chlorophenyl 4-ethylphenyl sulfone
CID 4406695
p-Chlorophenyl benzyl sulfoxide
CID 2794037

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)sulfanylmethyl]benzenesulfinic acid?
The IUPAC name of 4-[(2,4-dichlorophenyl)sulfanylmethyl]benzenesulfinic acid (CID 118861555) is 4-[(2,4-dichlorophenyl)sulfanylmethyl]benzenesulfinic acid.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)sulfanylmethyl]benzenesulfinic acid?
The canonical SMILES for 4-[(2,4-dichlorophenyl)sulfanylmethyl]benzenesulfinic acid is O=S(O)c1ccc(CSc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-[(2,4-dichlorophenyl)sulfanylmethyl]benzenesulfinic acid?
The InChIKey is OYCPCXREPJJNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O2S2/c14-10-3-6-13(12(15)7-10)18-8-9-1-4-11(5-2-9)19(16)17/h1-7H,8H2,(H,16,17).
What are the key properties of 4-[(2,4-dichlorophenyl)sulfanylmethyl]benzenesulfinic acid?
4-[(2,4-dichlorophenyl)sulfanylmethyl]benzenesulfinic acid has a molecular weight of 333.26 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)sulfanylmethyl]benzenesulfinic acid is sourced from PubChem (CID 118861555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).