2-(4-chlorophenyl)-4-methylbenzenesulfinic acid

C13H11ClO2S — CID 69115746

IUPAC2-(4-chlorophenyl)-4-methylbenzenesulfinic acid
SMILESCc1ccc(S(=O)O)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C13H11ClO2S/c1-9-2-7-13(17(15)16)12(8-9)10-3-5-11(14)6-4-10/h2-8H,1H3,(H,15,16)
InChIKeyWYKLOGJQHSEZEL-UHFFFAOYSA-N
MW266.75 g/mol
LogP3.90
Rot. Bonds2

About 2-(4-chlorophenyl)-4-methylbenzenesulfinic acid

2-(4-chlorophenyl)-4-methylbenzenesulfinic acid (PubChem CID 69115746) has the molecular formula C13H11ClO2S and a molecular weight of 266.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-methylbenzenesulfinic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-methylbenzenesulfinic acid
PubChem CID69115746
Molecular FormulaC13H11ClO2S
Molecular Weight266.75 g/mol
Exact Mass266.02
IUPAC Name2-(4-chlorophenyl)-4-methylbenzenesulfinic acid
SMILESCc1ccc(S(=O)O)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C13H11ClO2S/c1-9-2-7-13(17(15)16)12(8-9)10-3-5-11(14)6-4-10/h2-8H,1H3,(H,15,16)
InChIKeyWYKLOGJQHSEZEL-UHFFFAOYSA-N
XLogP3.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-4-methylbenzenesulfinate
CID 69115745
2-(4-chlorophenyl)-1-[2-(4-chlorophenyl)-4-methylphenoxy]-4-methylbenzene
CID 23024265
1-(chloromethyl)-2-(4-chlorophenyl)-4-methylbenzene
CID 170552811
1-chloro-4-methylbenzene;zinc
CID 174694335
1-chloro-4-methylbenzene;formic acid
CID 158103199
1-(4-chlorophenyl)-2-(2,4-dimethylphenyl)sulfinylethanone
CID 64637447
3-(4-chlorophenyl)-1,6-dimethylquinolin-4-one
CID 166443945
hydroxy-[4-methyl-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-sulfanylidene-λ4-sulfane
CID 20531867
3-amino-2-(4-chlorophenyl)-6-methylnaphthalene-1,4-dione
CID 15503368
3-(4-chlorophenyl)-7-methylchromen-2-one
CID 95049008
4-chloro-2-(4-fluorophenyl)benzenesulfinate
CID 174402834
2,4-difluoro-3-methylbenzenesulfinic acid
CID 15514818

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-methylbenzenesulfinic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-methylbenzenesulfinic acid (CID 69115746) is 2-(4-chlorophenyl)-4-methylbenzenesulfinic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-methylbenzenesulfinic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-methylbenzenesulfinic acid is Cc1ccc(S(=O)O)c(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-(4-chlorophenyl)-4-methylbenzenesulfinic acid?
The InChIKey is WYKLOGJQHSEZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO2S/c1-9-2-7-13(17(15)16)12(8-9)10-3-5-11(14)6-4-10/h2-8H,1H3,(H,15,16).
What are the key properties of 2-(4-chlorophenyl)-4-methylbenzenesulfinic acid?
2-(4-chlorophenyl)-4-methylbenzenesulfinic acid has a molecular weight of 266.75 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-methylbenzenesulfinic acid is sourced from PubChem (CID 69115746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).