2-chloro-3-methyl-4-methylsulfonylbenzoic acid

C9H9ClO4S — CID 14254476

IUPAC2-chloro-3-methyl-4-methylsulfonylbenzoic acid
SMILESCc1c(S(C)(=O)=O)ccc(C(=O)O)c1Cl
InChIInChI=1S/C9H9ClO4S/c1-5-7(15(2,13)14)4-3-6(8(5)10)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyRRFGGUXLGOVPOP-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.75
Rot. Bonds2

About 2-chloro-3-methyl-4-methylsulfonylbenzoic acid

2-chloro-3-methyl-4-methylsulfonylbenzoic acid (PubChem CID 14254476) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is 2-chloro-3-methyl-4-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-3-methyl-4-methylsulfonylbenzoic acid
PubChem CID14254476
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Name2-chloro-3-methyl-4-methylsulfonylbenzoic acid
SMILESCc1c(S(C)(=O)=O)ccc(C(=O)O)c1Cl
InChIInChI=1S/C9H9ClO4S/c1-5-7(15(2,13)14)4-3-6(8(5)10)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyRRFGGUXLGOVPOP-UHFFFAOYSA-N
XLogP1.75
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-4-methylsulfonylbenzoic acid?
The IUPAC name of 2-chloro-3-methyl-4-methylsulfonylbenzoic acid (CID 14254476) is 2-chloro-3-methyl-4-methylsulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-3-methyl-4-methylsulfonylbenzoic acid?
The canonical SMILES for 2-chloro-3-methyl-4-methylsulfonylbenzoic acid is Cc1c(S(C)(=O)=O)ccc(C(=O)O)c1Cl.
What is the InChIKey of 2-chloro-3-methyl-4-methylsulfonylbenzoic acid?
The InChIKey is RRFGGUXLGOVPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c1-5-7(15(2,13)14)4-3-6(8(5)10)9(11)12/h3-4H,1-2H3,(H,11,12).
What are the key properties of 2-chloro-3-methyl-4-methylsulfonylbenzoic acid?
2-chloro-3-methyl-4-methylsulfonylbenzoic acid has a molecular weight of 248.69 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-4-methylsulfonylbenzoic acid is sourced from PubChem (CID 14254476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).