2,5-dichloro-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid

C13H15Cl2NO4S — CID 63219584

IUPAC2,5-dichloro-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCC1(C)CCCN1S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C13H15Cl2NO4S/c1-13(2)4-3-5-16(13)21(19,20)10-7-8(14)6-9(11(10)15)12(17)18/h6-7H,3-5H2,1-2H3,(H,17,18)
InChIKeyWQAFVOCJYPOFKC-UHFFFAOYSA-N
MW352.24 g/mol
LogP3.25
Rot. Bonds3

About 2,5-dichloro-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid

2,5-dichloro-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid (PubChem CID 63219584) has the molecular formula C13H15Cl2NO4S and a molecular weight of 352.24 g/mol. Its IUPAC name is 2,5-dichloro-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2,5-dichloro-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
PubChem CID63219584
Molecular FormulaC13H15Cl2NO4S
Molecular Weight352.24 g/mol
Exact Mass351.01
IUPAC Name2,5-dichloro-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCC1(C)CCCN1S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C13H15Cl2NO4S/c1-13(2)4-3-5-16(13)21(19,20)10-7-8(14)6-9(11(10)15)12(17)18/h6-7H,3-5H2,1-2H3,(H,17,18)
InChIKeyWQAFVOCJYPOFKC-UHFFFAOYSA-N
XLogP3.25
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2,5-dichloro-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid (CID 63219584) is 2,5-dichloro-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2,5-dichloro-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2,5-dichloro-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid is CC1(C)CCCN1S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl.
What is the InChIKey of 2,5-dichloro-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid?
The InChIKey is WQAFVOCJYPOFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO4S/c1-13(2)4-3-5-16(13)21(19,20)10-7-8(14)6-9(11(10)15)12(17)18/h6-7H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 2,5-dichloro-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid?
2,5-dichloro-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid has a molecular weight of 352.24 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 63219584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).