sodium 3,4-dimethylbenzenesulfinate

C8H9NaO2S — CID 23703013

IUPACsodium 3,4-dimethylbenzenesulfinate
SMILESCc1ccc(S(=O)[O-])cc1C.[Na+]
InChIInChI=1S/C8H10O2S.Na/c1-6-3-4-8(11(9)10)5-7(6)2;/h3-5H,1-2H3,(H,9,10);/q;+1/p-1
InChIKeyZNWJXJSZYBZSMD-UHFFFAOYSA-M
MW192.21 g/mol
LogP-1.45
Rot. Bonds1

About sodium 3,4-dimethylbenzenesulfinate

sodium 3,4-dimethylbenzenesulfinate (PubChem CID 23703013) has the molecular formula C8H9NaO2S and a molecular weight of 192.21 g/mol. Its IUPAC name is sodium 3,4-dimethylbenzenesulfinate.

Molecular Properties

Compound Namesodium 3,4-dimethylbenzenesulfinate
PubChem CID23703013
Molecular FormulaC8H9NaO2S
Molecular Weight192.21 g/mol
Exact Mass192.02
IUPAC Namesodium 3,4-dimethylbenzenesulfinate
SMILESCc1ccc(S(=O)[O-])cc1C.[Na+]
InChIInChI=1S/C8H10O2S.Na/c1-6-3-4-8(11(9)10)5-7(6)2;/h3-5H,1-2H3,(H,9,10);/q;+1/p-1
InChIKeyZNWJXJSZYBZSMD-UHFFFAOYSA-M
XLogP-1.45
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 5-1.45
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 3,4-dimethylbenzenesulfinate?
The IUPAC name of sodium 3,4-dimethylbenzenesulfinate (CID 23703013) is sodium 3,4-dimethylbenzenesulfinate.
What is the SMILES notation for sodium 3,4-dimethylbenzenesulfinate?
The canonical SMILES for sodium 3,4-dimethylbenzenesulfinate is Cc1ccc(S(=O)[O-])cc1C.[Na+].
What is the InChIKey of sodium 3,4-dimethylbenzenesulfinate?
The InChIKey is ZNWJXJSZYBZSMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O2S.Na/c1-6-3-4-8(11(9)10)5-7(6)2;/h3-5H,1-2H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 3,4-dimethylbenzenesulfinate?
sodium 3,4-dimethylbenzenesulfinate has a molecular weight of 192.21 g/mol, XLogP of -1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,4-dimethylbenzenesulfinate is sourced from PubChem (CID 23703013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).