potassium 2-chloro-3-methyl-4-methylsulfonylbenzoate

C9H8ClKO4S — CID 170900991

IUPACpotassium 2-chloro-3-methyl-4-methylsulfonylbenzoate
SMILESCc1c(S(C)(=O)=O)ccc(C(=O)[O-])c1Cl.[K+]
InChIInChI=1S/C9H9ClO4S.K/c1-5-7(15(2,13)14)4-3-6(8(5)10)9(11)12;/h3-4H,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyMLRACGCXIFJUNK-UHFFFAOYSA-M
MW286.78 g/mol
LogP-2.58
Rot. Bonds2

About potassium 2-chloro-3-methyl-4-methylsulfonylbenzoate

potassium 2-chloro-3-methyl-4-methylsulfonylbenzoate (PubChem CID 170900991) has the molecular formula C9H8ClKO4S and a molecular weight of 286.78 g/mol. Its IUPAC name is potassium 2-chloro-3-methyl-4-methylsulfonylbenzoate.

Molecular Properties

Compound Namepotassium 2-chloro-3-methyl-4-methylsulfonylbenzoate
PubChem CID170900991
Molecular FormulaC9H8ClKO4S
Molecular Weight286.78 g/mol
Exact Mass285.95
IUPAC Namepotassium 2-chloro-3-methyl-4-methylsulfonylbenzoate
SMILESCc1c(S(C)(=O)=O)ccc(C(=O)[O-])c1Cl.[K+]
InChIInChI=1S/C9H9ClO4S.K/c1-5-7(15(2,13)14)4-3-6(8(5)10)9(11)12;/h3-4H,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyMLRACGCXIFJUNK-UHFFFAOYSA-M
XLogP-2.58
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 5-2.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of potassium 2-chloro-3-methyl-4-methylsulfonylbenzoate?
The IUPAC name of potassium 2-chloro-3-methyl-4-methylsulfonylbenzoate (CID 170900991) is potassium 2-chloro-3-methyl-4-methylsulfonylbenzoate.
What is the SMILES notation for potassium 2-chloro-3-methyl-4-methylsulfonylbenzoate?
The canonical SMILES for potassium 2-chloro-3-methyl-4-methylsulfonylbenzoate is Cc1c(S(C)(=O)=O)ccc(C(=O)[O-])c1Cl.[K+].
What is the InChIKey of potassium 2-chloro-3-methyl-4-methylsulfonylbenzoate?
The InChIKey is MLRACGCXIFJUNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9ClO4S.K/c1-5-7(15(2,13)14)4-3-6(8(5)10)9(11)12;/h3-4H,1-2H3,(H,11,12);/q;+1/p-1.
What are the key properties of potassium 2-chloro-3-methyl-4-methylsulfonylbenzoate?
potassium 2-chloro-3-methyl-4-methylsulfonylbenzoate has a molecular weight of 286.78 g/mol, XLogP of -2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-chloro-3-methyl-4-methylsulfonylbenzoate is sourced from PubChem (CID 170900991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).