2,4-dichloro-5-methylsulfonylbenzoic acid

C8H6Cl2O4S — CID 22101365

IUPAC2,4-dichloro-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C8H6Cl2O4S/c1-15(13,14)7-2-4(8(11)12)5(9)3-6(7)10/h2-3H,1H3,(H,11,12)
InChIKeyODSUNGPMHBSXNU-UHFFFAOYSA-N
MW269.11 g/mol
LogP2.10
Rot. Bonds2

About 2,4-dichloro-5-methylsulfonylbenzoic acid

2,4-dichloro-5-methylsulfonylbenzoic acid (PubChem CID 22101365) has the molecular formula C8H6Cl2O4S and a molecular weight of 269.11 g/mol. Its IUPAC name is 2,4-dichloro-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-methylsulfonylbenzoic acid
PubChem CID22101365
Molecular FormulaC8H6Cl2O4S
Molecular Weight269.11 g/mol
Exact Mass267.94
IUPAC Name2,4-dichloro-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C8H6Cl2O4S/c1-15(13,14)7-2-4(8(11)12)5(9)3-6(7)10/h2-3H,1H3,(H,11,12)
InChIKeyODSUNGPMHBSXNU-UHFFFAOYSA-N
XLogP2.10
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.11
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-methylsulfonylbenzoic acid?
The IUPAC name of 2,4-dichloro-5-methylsulfonylbenzoic acid (CID 22101365) is 2,4-dichloro-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 2,4-dichloro-5-methylsulfonylbenzoic acid?
The canonical SMILES for 2,4-dichloro-5-methylsulfonylbenzoic acid is CS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-methylsulfonylbenzoic acid?
The InChIKey is ODSUNGPMHBSXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O4S/c1-15(13,14)7-2-4(8(11)12)5(9)3-6(7)10/h2-3H,1H3,(H,11,12).
What are the key properties of 2,4-dichloro-5-methylsulfonylbenzoic acid?
2,4-dichloro-5-methylsulfonylbenzoic acid has a molecular weight of 269.11 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 22101365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).