4-chloro-2-fluoro-5-methylsulfonylbenzoic acid

C8H6ClFO4S — CID 18920069

IUPAC4-chloro-2-fluoro-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)c(F)cc1Cl
InChIInChI=1S/C8H6ClFO4S/c1-15(13,14)7-2-4(8(11)12)6(10)3-5(7)9/h2-3H,1H3,(H,11,12)
InChIKeyIVZCHRBQMSNLSB-UHFFFAOYSA-N
MW252.65 g/mol
LogP1.58
Rot. Bonds2

About 4-chloro-2-fluoro-5-methylsulfonylbenzoic acid

4-chloro-2-fluoro-5-methylsulfonylbenzoic acid (PubChem CID 18920069) has the molecular formula C8H6ClFO4S and a molecular weight of 252.65 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-methylsulfonylbenzoic acid
PubChem CID18920069
Molecular FormulaC8H6ClFO4S
Molecular Weight252.65 g/mol
Exact Mass251.97
IUPAC Name4-chloro-2-fluoro-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)c(F)cc1Cl
InChIInChI=1S/C8H6ClFO4S/c1-15(13,14)7-2-4(8(11)12)6(10)3-5(7)9/h2-3H,1H3,(H,11,12)
InChIKeyIVZCHRBQMSNLSB-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 4-chloro-2-fluoro-5-methylsulfonylbenzoic acid?
The IUPAC name of 4-chloro-2-fluoro-5-methylsulfonylbenzoic acid (CID 18920069) is 4-chloro-2-fluoro-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 4-chloro-2-fluoro-5-methylsulfonylbenzoic acid?
The canonical SMILES for 4-chloro-2-fluoro-5-methylsulfonylbenzoic acid is CS(=O)(=O)c1cc(C(=O)O)c(F)cc1Cl.
What is the InChIKey of 4-chloro-2-fluoro-5-methylsulfonylbenzoic acid?
The InChIKey is IVZCHRBQMSNLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO4S/c1-15(13,14)7-2-4(8(11)12)6(10)3-5(7)9/h2-3H,1H3,(H,11,12).
What are the key properties of 4-chloro-2-fluoro-5-methylsulfonylbenzoic acid?
4-chloro-2-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 4-chloro-2-fluoro-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 18920069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).