sodium (4-chlorophenyl)methanesulfinate

C7H6ClNaO2S — CID 101182783

IUPACsodium (4-chlorophenyl)methanesulfinate
SMILESO=S([O-])Cc1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C7H7ClO2S.Na/c8-7-3-1-6(2-4-7)5-11(9)10;/h1-4H,5H2,(H,9,10);/q;+1/p-1
InChIKeyUXCLCCYBFMAOBU-UHFFFAOYSA-M
MW212.63 g/mol
LogP-1.28
Rot. Bonds2

About sodium (4-chlorophenyl)methanesulfinate

sodium (4-chlorophenyl)methanesulfinate (PubChem CID 101182783) has the molecular formula C7H6ClNaO2S and a molecular weight of 212.63 g/mol. Its IUPAC name is sodium (4-chlorophenyl)methanesulfinate.

Molecular Properties

Compound Namesodium (4-chlorophenyl)methanesulfinate
PubChem CID101182783
Molecular FormulaC7H6ClNaO2S
Molecular Weight212.63 g/mol
Exact Mass211.97
IUPAC Namesodium (4-chlorophenyl)methanesulfinate
SMILESO=S([O-])Cc1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C7H7ClO2S.Na/c8-7-3-1-6(2-4-7)5-11(9)10;/h1-4H,5H2,(H,9,10);/q;+1/p-1
InChIKeyUXCLCCYBFMAOBU-UHFFFAOYSA-M
XLogP-1.28
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 5-1.28
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 sodium (4-chlorophenyl)methanesulfinate?
The IUPAC name of sodium (4-chlorophenyl)methanesulfinate (CID 101182783) is sodium (4-chlorophenyl)methanesulfinate.
What is the SMILES notation for sodium (4-chlorophenyl)methanesulfinate?
The canonical SMILES for sodium (4-chlorophenyl)methanesulfinate is O=S([O-])Cc1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium (4-chlorophenyl)methanesulfinate?
The InChIKey is UXCLCCYBFMAOBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7ClO2S.Na/c8-7-3-1-6(2-4-7)5-11(9)10;/h1-4H,5H2,(H,9,10);/q;+1/p-1.
What are the key properties of sodium (4-chlorophenyl)methanesulfinate?
sodium (4-chlorophenyl)methanesulfinate has a molecular weight of 212.63 g/mol, XLogP of -1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-chlorophenyl)methanesulfinate is sourced from PubChem (CID 101182783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).