2-chloro-3-(dimethoxymethyl)-4-methylsulfonylbenzoic acid

C11H13ClO6S — CID 18974775

IUPAC2-chloro-3-(dimethoxymethyl)-4-methylsulfonylbenzoic acid
SMILESCOC(OC)c1c(S(C)(=O)=O)ccc(C(=O)O)c1Cl
InChIInChI=1S/C11H13ClO6S/c1-17-11(18-2)8-7(19(3,15)16)5-4-6(9(8)12)10(13)14/h4-5,11H,1-3H3,(H,13,14)
InChIKeyBKOGLKQEZNYAHT-UHFFFAOYSA-N
MW308.74 g/mol
LogP1.73
Rot. Bonds5

About 2-chloro-3-(dimethoxymethyl)-4-methylsulfonylbenzoic acid

2-chloro-3-(dimethoxymethyl)-4-methylsulfonylbenzoic acid (PubChem CID 18974775) has the molecular formula C11H13ClO6S and a molecular weight of 308.74 g/mol. Its IUPAC name is 2-chloro-3-(dimethoxymethyl)-4-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-3-(dimethoxymethyl)-4-methylsulfonylbenzoic acid
PubChem CID18974775
Molecular FormulaC11H13ClO6S
Molecular Weight308.74 g/mol
Exact Mass308.01
IUPAC Name2-chloro-3-(dimethoxymethyl)-4-methylsulfonylbenzoic acid
SMILESCOC(OC)c1c(S(C)(=O)=O)ccc(C(=O)O)c1Cl
InChIInChI=1S/C11H13ClO6S/c1-17-11(18-2)8-7(19(3,15)16)5-4-6(9(8)12)10(13)14/h4-5,11H,1-3H3,(H,13,14)
InChIKeyBKOGLKQEZNYAHT-UHFFFAOYSA-N
XLogP1.73
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(dimethoxymethyl)-4-methylsulfonylbenzoic acid?
The IUPAC name of 2-chloro-3-(dimethoxymethyl)-4-methylsulfonylbenzoic acid (CID 18974775) is 2-chloro-3-(dimethoxymethyl)-4-methylsulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-3-(dimethoxymethyl)-4-methylsulfonylbenzoic acid?
The canonical SMILES for 2-chloro-3-(dimethoxymethyl)-4-methylsulfonylbenzoic acid is COC(OC)c1c(S(C)(=O)=O)ccc(C(=O)O)c1Cl.
What is the InChIKey of 2-chloro-3-(dimethoxymethyl)-4-methylsulfonylbenzoic acid?
The InChIKey is BKOGLKQEZNYAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO6S/c1-17-11(18-2)8-7(19(3,15)16)5-4-6(9(8)12)10(13)14/h4-5,11H,1-3H3,(H,13,14).
What are the key properties of 2-chloro-3-(dimethoxymethyl)-4-methylsulfonylbenzoic acid?
2-chloro-3-(dimethoxymethyl)-4-methylsulfonylbenzoic acid has a molecular weight of 308.74 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(dimethoxymethyl)-4-methylsulfonylbenzoic acid is sourced from PubChem (CID 18974775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).