2-chloro-5-ethylsulfonylbenzoic acid

C9H9ClO4S — CID 43140992

IUPAC2-chloro-5-ethylsulfonylbenzoic acid
SMILESCCS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C9H9ClO4S/c1-2-15(13,14)6-3-4-8(10)7(5-6)9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKeyCJHDNODBCUENAN-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.83
Rot. Bonds3

About 2-chloro-5-ethylsulfonylbenzoic acid

2-chloro-5-ethylsulfonylbenzoic acid (PubChem CID 43140992) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is 2-chloro-5-ethylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-5-ethylsulfonylbenzoic acid
PubChem CID43140992
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Name2-chloro-5-ethylsulfonylbenzoic acid
SMILESCCS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C9H9ClO4S/c1-2-15(13,14)6-3-4-8(10)7(5-6)9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKeyCJHDNODBCUENAN-UHFFFAOYSA-N
XLogP1.83
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-ethylsulfonylbenzoic acid?
The IUPAC name of 2-chloro-5-ethylsulfonylbenzoic acid (CID 43140992) is 2-chloro-5-ethylsulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-5-ethylsulfonylbenzoic acid?
The canonical SMILES for 2-chloro-5-ethylsulfonylbenzoic acid is CCS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-ethylsulfonylbenzoic acid?
The InChIKey is CJHDNODBCUENAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c1-2-15(13,14)6-3-4-8(10)7(5-6)9(11)12/h3-5H,2H2,1H3,(H,11,12).
What are the key properties of 2-chloro-5-ethylsulfonylbenzoic acid?
2-chloro-5-ethylsulfonylbenzoic acid has a molecular weight of 248.69 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-ethylsulfonylbenzoic acid is sourced from PubChem (CID 43140992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).