2,6-dichloro-3-methylsulfonylbenzoic acid

C8H6Cl2O4S — CID 43140760

IUPAC2,6-dichloro-3-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C8H6Cl2O4S/c1-15(13,14)5-3-2-4(9)6(7(5)10)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyVITRKRBYCVXXQP-UHFFFAOYSA-N
MW269.11 g/mol
LogP2.10
Rot. Bonds2

About 2,6-dichloro-3-methylsulfonylbenzoic acid

2,6-dichloro-3-methylsulfonylbenzoic acid (PubChem CID 43140760) has the molecular formula C8H6Cl2O4S and a molecular weight of 269.11 g/mol. Its IUPAC name is 2,6-dichloro-3-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2,6-dichloro-3-methylsulfonylbenzoic acid
PubChem CID43140760
Molecular FormulaC8H6Cl2O4S
Molecular Weight269.11 g/mol
Exact Mass267.94
IUPAC Name2,6-dichloro-3-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C8H6Cl2O4S/c1-15(13,14)5-3-2-4(9)6(7(5)10)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyVITRKRBYCVXXQP-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 2,6-dichloro-3-methylsulfonylbenzoic acid?
The IUPAC name of 2,6-dichloro-3-methylsulfonylbenzoic acid (CID 43140760) is 2,6-dichloro-3-methylsulfonylbenzoic acid.
What is the SMILES notation for 2,6-dichloro-3-methylsulfonylbenzoic acid?
The canonical SMILES for 2,6-dichloro-3-methylsulfonylbenzoic acid is CS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl.
What is the InChIKey of 2,6-dichloro-3-methylsulfonylbenzoic acid?
The InChIKey is VITRKRBYCVXXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O4S/c1-15(13,14)5-3-2-4(9)6(7(5)10)8(11)12/h2-3H,1H3,(H,11,12).
What are the key properties of 2,6-dichloro-3-methylsulfonylbenzoic acid?
2,6-dichloro-3-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 2,6-dichloro-3-methylsulfonylbenzoic acid is sourced from PubChem (CID 43140760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).