4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid

C11H12ClNO6S — CID 82910320

IUPAC4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid
SMILESCC(COc1ccc(C(=O)O)cc1S(=O)(=O)Cl)C(N)=O
InChIInChI=1S/C11H12ClNO6S/c1-6(10(13)14)5-19-8-3-2-7(11(15)16)4-9(8)20(12,17)18/h2-4,6H,5H2,1H3,(H2,13,14)(H,15,16)
InChIKeyOLQZASJLJAOGNI-UHFFFAOYSA-N
MW321.74 g/mol
LogP0.81
Rot. Bonds6

About 4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid

4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid (PubChem CID 82910320) has the molecular formula C11H12ClNO6S and a molecular weight of 321.74 g/mol. Its IUPAC name is 4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid.

Molecular Properties

Compound Name4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid
PubChem CID82910320
Molecular FormulaC11H12ClNO6S
Molecular Weight321.74 g/mol
Exact Mass321.01
IUPAC Name4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid
SMILESCC(COc1ccc(C(=O)O)cc1S(=O)(=O)Cl)C(N)=O
InChIInChI=1S/C11H12ClNO6S/c1-6(10(13)14)5-19-8-3-2-7(11(15)16)4-9(8)20(12,17)18/h2-4,6H,5H2,1H3,(H2,13,14)(H,15,16)
InChIKeyOLQZASJLJAOGNI-UHFFFAOYSA-N
XLogP0.81
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid
CID 61379968
3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid
CID 43145264
3-chlorosulfonyl-4-propan-2-yloxybenzoic acid
CID 43145265
4-(3-amino-2-methyl-3-oxopropoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 82910628
3-chlorosulfonyl-4-heptoxybenzoic acid
CID 43327834
4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorobenzenesulfonyl chloride
CID 82917070
3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid
CID 114471834
3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid
CID 55041397
4-[(E)-3-chloroprop-2-enoxy]-3-chlorosulfonylbenzoic acid
CID 82909826
3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 64553954
3-(2,3-dichloro-4-sulfamoylphenoxy)-2-methylpropanamide
CID 82913410
2-(3-amino-2-methyl-3-oxopropoxy)-5-sulfamoylbenzoic acid
CID 82921997

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid?
The IUPAC name of 4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid (CID 82910320) is 4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid.
What is the SMILES notation for 4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid?
The canonical SMILES for 4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid is CC(COc1ccc(C(=O)O)cc1S(=O)(=O)Cl)C(N)=O.
What is the InChIKey of 4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid?
The InChIKey is OLQZASJLJAOGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO6S/c1-6(10(13)14)5-19-8-3-2-7(11(15)16)4-9(8)20(12,17)18/h2-4,6H,5H2,1H3,(H2,13,14)(H,15,16).
What are the key properties of 4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid?
4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid has a molecular weight of 321.74 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid is sourced from PubChem (CID 82910320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).