2-(4-chlorophenyl)-4-methylbenzenesulfinate

C13H10ClO2S- — CID 69115745

IUPAC2-(4-chlorophenyl)-4-methylbenzenesulfinate
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)/p-1
InChIKeyWYKLOGJQHSEZEL-UHFFFAOYSA-M
MW265.74 g/mol
LogP3.55
Rot. Bonds2

About 2-(4-chlorophenyl)-4-methylbenzenesulfinate

2-(4-chlorophenyl)-4-methylbenzenesulfinate (PubChem CID 69115745) has the molecular formula C13H10ClO2S- and a molecular weight of 265.74 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-methylbenzenesulfinate.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-methylbenzenesulfinate
PubChem CID69115745
Molecular FormulaC13H10ClO2S-
Molecular Weight265.74 g/mol
Exact Mass265.01
IUPAC Name2-(4-chlorophenyl)-4-methylbenzenesulfinate
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)/p-1
InChIKeyWYKLOGJQHSEZEL-UHFFFAOYSA-M
XLogP3.55
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.55
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 2-(4-chlorophenyl)-4-methylbenzenesulfinate?
The IUPAC name of 2-(4-chlorophenyl)-4-methylbenzenesulfinate (CID 69115745) is 2-(4-chlorophenyl)-4-methylbenzenesulfinate.
What is the SMILES notation for 2-(4-chlorophenyl)-4-methylbenzenesulfinate?
The canonical SMILES for 2-(4-chlorophenyl)-4-methylbenzenesulfinate is Cc1ccc(S(=O)[O-])c(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-(4-chlorophenyl)-4-methylbenzenesulfinate?
The InChIKey is WYKLOGJQHSEZEL-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-(4-chlorophenyl)-4-methylbenzenesulfinate?
2-(4-chlorophenyl)-4-methylbenzenesulfinate has a molecular weight of 265.74 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-methylbenzenesulfinate is sourced from PubChem (CID 69115745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).