2-chloro-3-fluoro-5-methylsulfonylbenzoic acid

C8H6ClFO4S — CID 81461336

IUPAC2-chloro-3-fluoro-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C8H6ClFO4S/c1-15(13,14)4-2-5(8(11)12)7(9)6(10)3-4/h2-3H,1H3,(H,11,12)
InChIKeyXKDGPNICSAKGSX-UHFFFAOYSA-N
MW252.65 g/mol
LogP1.58
Rot. Bonds2

About 2-chloro-3-fluoro-5-methylsulfonylbenzoic acid

2-chloro-3-fluoro-5-methylsulfonylbenzoic acid (PubChem CID 81461336) has the molecular formula C8H6ClFO4S and a molecular weight of 252.65 g/mol. Its IUPAC name is 2-chloro-3-fluoro-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-3-fluoro-5-methylsulfonylbenzoic acid
PubChem CID81461336
Molecular FormulaC8H6ClFO4S
Molecular Weight252.65 g/mol
Exact Mass251.97
IUPAC Name2-chloro-3-fluoro-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C8H6ClFO4S/c1-15(13,14)4-2-5(8(11)12)7(9)6(10)3-4/h2-3H,1H3,(H,11,12)
InChIKeyXKDGPNICSAKGSX-UHFFFAOYSA-N
XLogP1.58
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.65
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-5-methylsulfonylbenzoic acid?
The IUPAC name of 2-chloro-3-fluoro-5-methylsulfonylbenzoic acid (CID 81461336) is 2-chloro-3-fluoro-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-3-fluoro-5-methylsulfonylbenzoic acid?
The canonical SMILES for 2-chloro-3-fluoro-5-methylsulfonylbenzoic acid is CS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-3-fluoro-5-methylsulfonylbenzoic acid?
The InChIKey is XKDGPNICSAKGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO4S/c1-15(13,14)4-2-5(8(11)12)7(9)6(10)3-4/h2-3H,1H3,(H,11,12).
What are the key properties of 2-chloro-3-fluoro-5-methylsulfonylbenzoic acid?
2-chloro-3-fluoro-5-methylsulfonylbenzoic acid has a molecular weight of 252.65 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 81461336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).