2-(2,5-dichlorophenyl)ethanesulfinate

C8H7Cl2O2S- — CID 68866218

IUPAC2-(2,5-dichlorophenyl)ethanesulfinate
SMILESO=S([O-])CCc1cc(Cl)ccc1Cl
InChIInChI=1S/C8H8Cl2O2S/c9-7-1-2-8(10)6(5-7)3-4-13(11)12/h1-2,5H,3-4H2,(H,11,12)/p-1
InChIKeyDEBDZDITPFTHQI-UHFFFAOYSA-M
MW238.11 g/mol
LogP2.41
Rot. Bonds3

About 2-(2,5-dichlorophenyl)ethanesulfinate

2-(2,5-dichlorophenyl)ethanesulfinate (PubChem CID 68866218) has the molecular formula C8H7Cl2O2S- and a molecular weight of 238.11 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)ethanesulfinate.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)ethanesulfinate
PubChem CID68866218
Molecular FormulaC8H7Cl2O2S-
Molecular Weight238.11 g/mol
Exact Mass236.95
IUPAC Name2-(2,5-dichlorophenyl)ethanesulfinate
SMILESO=S([O-])CCc1cc(Cl)ccc1Cl
InChIInChI=1S/C8H8Cl2O2S/c9-7-1-2-8(10)6(5-7)3-4-13(11)12/h1-2,5H,3-4H2,(H,11,12)/p-1
InChIKeyDEBDZDITPFTHQI-UHFFFAOYSA-M
XLogP2.41
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.11
LogP ≤ 52.41
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-(2,5-dichlorophenyl)ethanesulfinate?
The IUPAC name of 2-(2,5-dichlorophenyl)ethanesulfinate (CID 68866218) is 2-(2,5-dichlorophenyl)ethanesulfinate.
What is the SMILES notation for 2-(2,5-dichlorophenyl)ethanesulfinate?
The canonical SMILES for 2-(2,5-dichlorophenyl)ethanesulfinate is O=S([O-])CCc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-(2,5-dichlorophenyl)ethanesulfinate?
The InChIKey is DEBDZDITPFTHQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8Cl2O2S/c9-7-1-2-8(10)6(5-7)3-4-13(11)12/h1-2,5H,3-4H2,(H,11,12)/p-1.
What are the key properties of 2-(2,5-dichlorophenyl)ethanesulfinate?
2-(2,5-dichlorophenyl)ethanesulfinate has a molecular weight of 238.11 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)ethanesulfinate is sourced from PubChem (CID 68866218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).