4-chloro-2-(fluoromethyl)-5-methylsulfonylbenzoic acid

C9H8ClFO4S — CID 22101444

IUPAC4-chloro-2-(fluoromethyl)-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)c(CF)cc1Cl
InChIInChI=1S/C9H8ClFO4S/c1-16(14,15)8-3-6(9(12)13)5(4-11)2-7(8)10/h2-3H,4H2,1H3,(H,12,13)
InChIKeyKVZRAXOZLHQQGO-UHFFFAOYSA-N
MW266.68 g/mol
LogP1.91
Rot. Bonds3

About 4-chloro-2-(fluoromethyl)-5-methylsulfonylbenzoic acid

4-chloro-2-(fluoromethyl)-5-methylsulfonylbenzoic acid (PubChem CID 22101444) has the molecular formula C9H8ClFO4S and a molecular weight of 266.68 g/mol. Its IUPAC name is 4-chloro-2-(fluoromethyl)-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-(fluoromethyl)-5-methylsulfonylbenzoic acid
PubChem CID22101444
Molecular FormulaC9H8ClFO4S
Molecular Weight266.68 g/mol
Exact Mass265.98
IUPAC Name4-chloro-2-(fluoromethyl)-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)c(CF)cc1Cl
InChIInChI=1S/C9H8ClFO4S/c1-16(14,15)8-3-6(9(12)13)5(4-11)2-7(8)10/h2-3H,4H2,1H3,(H,12,13)
InChIKeyKVZRAXOZLHQQGO-UHFFFAOYSA-N
XLogP1.91
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(fluoromethyl)-5-methylsulfonylbenzoic acid?
The IUPAC name of 4-chloro-2-(fluoromethyl)-5-methylsulfonylbenzoic acid (CID 22101444) is 4-chloro-2-(fluoromethyl)-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 4-chloro-2-(fluoromethyl)-5-methylsulfonylbenzoic acid?
The canonical SMILES for 4-chloro-2-(fluoromethyl)-5-methylsulfonylbenzoic acid is CS(=O)(=O)c1cc(C(=O)O)c(CF)cc1Cl.
What is the InChIKey of 4-chloro-2-(fluoromethyl)-5-methylsulfonylbenzoic acid?
The InChIKey is KVZRAXOZLHQQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO4S/c1-16(14,15)8-3-6(9(12)13)5(4-11)2-7(8)10/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 4-chloro-2-(fluoromethyl)-5-methylsulfonylbenzoic acid?
4-chloro-2-(fluoromethyl)-5-methylsulfonylbenzoic acid has a molecular weight of 266.68 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(fluoromethyl)-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 22101444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).