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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Related Compounds

2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid
CID 11172758
3-butan-2-ylsulfonyl-2-chloro-4-methylsulfonylbenzoic acid
CID 176825748
2-chloro-4-methylsulfonyl-3-(2-phenylethenyl)benzoic acid
CID 54434229
2-chloro-3-(5-methoxy-5-methyl-2H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoic acid
CID 91572691
2-cyano-3-[3-(dimethoxymethyl)-2-methyl-4-methylsulfonylphenyl]-N,N-dimethyl-3-oxopropanamide
CID 142079598
2-chloro-4-ethylsulfonyl-3-methylbenzoic acid
CID 86213592
2-chloro-3-[[[(E)-N-methoxy-C-methylcarbonimidoyl]-methylamino]methyl]-4-methylsulfonylbenzoic acid
CID 139329905
2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethylsulfinyl)benzoic acid
CID 170946093
2-chloro-3-methoxyterephthalic acid
CID 126601706
2-chloro-4-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropylsulfinyl)benzoic acid
CID 176825730
2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoic acid
CID 23505219
3-[[(3-amino-2-chloroprop-2-enylidene)amino]methyl]-2-chloro-4-methylsulfonylbenzoic acid
CID 149137803

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).