2-chloro-4-fluoro-5-propan-2-ylsulfonylbenzoic acid

C10H10ClFO4S — CID 23540416

IUPAC2-chloro-4-fluoro-5-propan-2-ylsulfonylbenzoic acid
SMILESCC(C)S(=O)(=O)c1cc(C(=O)O)c(Cl)cc1F
InChIInChI=1S/C10H10ClFO4S/c1-5(2)17(15,16)9-3-6(10(13)14)7(11)4-8(9)12/h3-5H,1-2H3,(H,13,14)
InChIKeyQOJCXACRPUKJMF-UHFFFAOYSA-N
MW280.70 g/mol
LogP2.36
Rot. Bonds3

About 2-chloro-4-fluoro-5-propan-2-ylsulfonylbenzoic acid

2-chloro-4-fluoro-5-propan-2-ylsulfonylbenzoic acid (PubChem CID 23540416) has the molecular formula C10H10ClFO4S and a molecular weight of 280.70 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-propan-2-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-propan-2-ylsulfonylbenzoic acid
PubChem CID23540416
Molecular FormulaC10H10ClFO4S
Molecular Weight280.70 g/mol
Exact Mass280.00
IUPAC Name2-chloro-4-fluoro-5-propan-2-ylsulfonylbenzoic acid
SMILESCC(C)S(=O)(=O)c1cc(C(=O)O)c(Cl)cc1F
InChIInChI=1S/C10H10ClFO4S/c1-5(2)17(15,16)9-3-6(10(13)14)7(11)4-8(9)12/h3-5H,1-2H3,(H,13,14)
InChIKeyQOJCXACRPUKJMF-UHFFFAOYSA-N
XLogP2.36
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.70
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-fluoro-5-propan-2-ylsulfonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-propan-2-ylsulfonylbenzoic acid?
The IUPAC name of 2-chloro-4-fluoro-5-propan-2-ylsulfonylbenzoic acid (CID 23540416) is 2-chloro-4-fluoro-5-propan-2-ylsulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-4-fluoro-5-propan-2-ylsulfonylbenzoic acid?
The canonical SMILES for 2-chloro-4-fluoro-5-propan-2-ylsulfonylbenzoic acid is CC(C)S(=O)(=O)c1cc(C(=O)O)c(Cl)cc1F.
What is the InChIKey of 2-chloro-4-fluoro-5-propan-2-ylsulfonylbenzoic acid?
The InChIKey is QOJCXACRPUKJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO4S/c1-5(2)17(15,16)9-3-6(10(13)14)7(11)4-8(9)12/h3-5H,1-2H3,(H,13,14).
What are the key properties of 2-chloro-4-fluoro-5-propan-2-ylsulfonylbenzoic acid?
2-chloro-4-fluoro-5-propan-2-ylsulfonylbenzoic acid has a molecular weight of 280.70 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-propan-2-ylsulfonylbenzoic acid is sourced from PubChem (CID 23540416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).