4-(2-chloroethenyl)benzenesulfinate

C8H6ClO2S- — CID 90887157

IUPAC4-(2-chloroethenyl)benzenesulfinate
SMILESO=S([O-])c1ccc(C=CCl)cc1
InChIInChI=1S/C8H7ClO2S/c9-6-5-7-1-3-8(4-2-7)12(10)11/h1-6H,(H,10,11)/p-1
InChIKeyLALQSPGJZWFBMD-UHFFFAOYSA-M
MW201.65 g/mol
LogP2.13
Rot. Bonds2

About 4-(2-chloroethenyl)benzenesulfinate

4-(2-chloroethenyl)benzenesulfinate (PubChem CID 90887157) has the molecular formula C8H6ClO2S- and a molecular weight of 201.65 g/mol. Its IUPAC name is 4-(2-chloroethenyl)benzenesulfinate.

Molecular Properties

Compound Name4-(2-chloroethenyl)benzenesulfinate
PubChem CID90887157
Molecular FormulaC8H6ClO2S-
Molecular Weight201.65 g/mol
Exact Mass200.98
IUPAC Name4-(2-chloroethenyl)benzenesulfinate
SMILESO=S([O-])c1ccc(C=CCl)cc1
InChIInChI=1S/C8H7ClO2S/c9-6-5-7-1-3-8(4-2-7)12(10)11/h1-6H,(H,10,11)/p-1
InChIKeyLALQSPGJZWFBMD-UHFFFAOYSA-M
XLogP2.13
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 52.13
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-(2-chloroethenyl)benzenesulfinate?
The IUPAC name of 4-(2-chloroethenyl)benzenesulfinate (CID 90887157) is 4-(2-chloroethenyl)benzenesulfinate.
What is the SMILES notation for 4-(2-chloroethenyl)benzenesulfinate?
The canonical SMILES for 4-(2-chloroethenyl)benzenesulfinate is O=S([O-])c1ccc(C=CCl)cc1.
What is the InChIKey of 4-(2-chloroethenyl)benzenesulfinate?
The InChIKey is LALQSPGJZWFBMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7ClO2S/c9-6-5-7-1-3-8(4-2-7)12(10)11/h1-6H,(H,10,11)/p-1.
What are the key properties of 4-(2-chloroethenyl)benzenesulfinate?
4-(2-chloroethenyl)benzenesulfinate has a molecular weight of 201.65 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethenyl)benzenesulfinate is sourced from PubChem (CID 90887157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).