potassium 4-methylsulfinylbenzoate

C8H7KO3S — CID 158029868

IUPACpotassium 4-methylsulfinylbenzoate
SMILESCS(=O)c1ccc(C(=O)[O-])cc1.[K+]
InChIInChI=1S/C8H8O3S.K/c1-12(11)7-4-2-6(3-5-7)8(9)10;/h2-5H,1H3,(H,9,10);/q;+1/p-1
InChIKeyFHAZAKRVQQEIQS-UHFFFAOYSA-M
MW222.31 g/mol
LogP-3.21
Rot. Bonds2

About potassium 4-methylsulfinylbenzoate

potassium 4-methylsulfinylbenzoate (PubChem CID 158029868) has the molecular formula C8H7KO3S and a molecular weight of 222.31 g/mol. Its IUPAC name is potassium 4-methylsulfinylbenzoate.

Molecular Properties

Compound Namepotassium 4-methylsulfinylbenzoate
PubChem CID158029868
Molecular FormulaC8H7KO3S
Molecular Weight222.31 g/mol
Exact Mass221.98
IUPAC Namepotassium 4-methylsulfinylbenzoate
SMILESCS(=O)c1ccc(C(=O)[O-])cc1.[K+]
InChIInChI=1S/C8H8O3S.K/c1-12(11)7-4-2-6(3-5-7)8(9)10;/h2-5H,1H3,(H,9,10);/q;+1/p-1
InChIKeyFHAZAKRVQQEIQS-UHFFFAOYSA-M
XLogP-3.21
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 5-3.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of potassium 4-methylsulfinylbenzoate?
The IUPAC name of potassium 4-methylsulfinylbenzoate (CID 158029868) is potassium 4-methylsulfinylbenzoate.
What is the SMILES notation for potassium 4-methylsulfinylbenzoate?
The canonical SMILES for potassium 4-methylsulfinylbenzoate is CS(=O)c1ccc(C(=O)[O-])cc1.[K+].
What is the InChIKey of potassium 4-methylsulfinylbenzoate?
The InChIKey is FHAZAKRVQQEIQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O3S.K/c1-12(11)7-4-2-6(3-5-7)8(9)10;/h2-5H,1H3,(H,9,10);/q;+1/p-1.
What are the key properties of potassium 4-methylsulfinylbenzoate?
potassium 4-methylsulfinylbenzoate has a molecular weight of 222.31 g/mol, XLogP of -3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-methylsulfinylbenzoate is sourced from PubChem (CID 158029868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).