sodium 4-methylbenzenesulfinate

C7H7NaO2S — CID 2723791

IUPACsodium 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)[O-])cc1.[Na+]
InChIInChI=1S/C7H8O2S.Na/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3,(H,8,9);/q;+1/p-1
InChIKeyKFZUDNZQQCWGKF-UHFFFAOYSA-M
MW178.19 g/mol
LogP-1.76
Rot. Bonds1

About sodium 4-methylbenzenesulfinate

sodium 4-methylbenzenesulfinate (PubChem CID 2723791) has the molecular formula C7H7NaO2S and a molecular weight of 178.19 g/mol. Its IUPAC name is sodium 4-methylbenzenesulfinate.

Molecular Properties

Compound Namesodium 4-methylbenzenesulfinate
PubChem CID2723791
Molecular FormulaC7H7NaO2S
Molecular Weight178.19 g/mol
Exact Mass178.01
IUPAC Namesodium 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)[O-])cc1.[Na+]
InChIInChI=1S/C7H8O2S.Na/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3,(H,8,9);/q;+1/p-1
InChIKeyKFZUDNZQQCWGKF-UHFFFAOYSA-M
XLogP-1.76
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 5-1.76
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-methylbenzenesulfinate?
The IUPAC name of sodium 4-methylbenzenesulfinate (CID 2723791) is sodium 4-methylbenzenesulfinate.
What is the SMILES notation for sodium 4-methylbenzenesulfinate?
The canonical SMILES for sodium 4-methylbenzenesulfinate is Cc1ccc(S(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-methylbenzenesulfinate?
The InChIKey is KFZUDNZQQCWGKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O2S.Na/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 4-methylbenzenesulfinate?
sodium 4-methylbenzenesulfinate has a molecular weight of 178.19 g/mol, XLogP of -1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methylbenzenesulfinate is sourced from PubChem (CID 2723791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).