4-(4-chlorophenyl)benzenesulfinate

C12H8ClO2S- — CID 67601139

IUPAC4-(4-chlorophenyl)benzenesulfinate
SMILESO=S([O-])c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C12H9ClO2S/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)16(14)15/h1-8H,(H,14,15)/p-1
InChIKeyYDKVPDXVALOUFM-UHFFFAOYSA-M
MW251.71 g/mol
LogP3.24
Rot. Bonds2

About 4-(4-chlorophenyl)benzenesulfinate

4-(4-chlorophenyl)benzenesulfinate (PubChem CID 67601139) has the molecular formula C12H8ClO2S- and a molecular weight of 251.71 g/mol. Its IUPAC name is 4-(4-chlorophenyl)benzenesulfinate.

Molecular Properties

Compound Name4-(4-chlorophenyl)benzenesulfinate
PubChem CID67601139
Molecular FormulaC12H8ClO2S-
Molecular Weight251.71 g/mol
Exact Mass250.99
IUPAC Name4-(4-chlorophenyl)benzenesulfinate
SMILESO=S([O-])c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C12H9ClO2S/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)16(14)15/h1-8H,(H,14,15)/p-1
InChIKeyYDKVPDXVALOUFM-UHFFFAOYSA-M
XLogP3.24
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)benzenesulfinate?
The IUPAC name of 4-(4-chlorophenyl)benzenesulfinate (CID 67601139) is 4-(4-chlorophenyl)benzenesulfinate.
What is the SMILES notation for 4-(4-chlorophenyl)benzenesulfinate?
The canonical SMILES for 4-(4-chlorophenyl)benzenesulfinate is O=S([O-])c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)benzenesulfinate?
The InChIKey is YDKVPDXVALOUFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9ClO2S/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)16(14)15/h1-8H,(H,14,15)/p-1.
What are the key properties of 4-(4-chlorophenyl)benzenesulfinate?
4-(4-chlorophenyl)benzenesulfinate has a molecular weight of 251.71 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)benzenesulfinate is sourced from PubChem (CID 67601139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).