4-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-3-chlorobenzoic acid

C12H14ClNO6S — CID 61379790

IUPAC4-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-3-chlorobenzoic acid
SMILESNC(=O)CCS(=O)(=O)CCOc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H14ClNO6S/c13-9-7-8(12(16)17)1-2-10(9)20-4-6-21(18,19)5-3-11(14)15/h1-2,7H,3-6H2,(H2,14,15)(H,16,17)
InChIKeyMHYVQWIOOUJKNH-UHFFFAOYSA-N
MW335.77 g/mol
LogP0.71
Rot. Bonds8

About 4-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-3-chlorobenzoic acid

4-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-3-chlorobenzoic acid (PubChem CID 61379790) has the molecular formula C12H14ClNO6S and a molecular weight of 335.77 g/mol. Its IUPAC name is 4-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-3-chlorobenzoic acid
PubChem CID61379790
Molecular FormulaC12H14ClNO6S
Molecular Weight335.77 g/mol
Exact Mass335.02
IUPAC Name4-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-3-chlorobenzoic acid
SMILESNC(=O)CCS(=O)(=O)CCOc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H14ClNO6S/c13-9-7-8(12(16)17)1-2-10(9)20-4-6-21(18,19)5-3-11(14)15/h1-2,7H,3-6H2,(H2,14,15)(H,16,17)
InChIKeyMHYVQWIOOUJKNH-UHFFFAOYSA-N
XLogP0.71
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-4-chlorobenzoic acid
CID 61379644
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid
CID 63947885
5-[2-(3-amino-3-oxopropyl)sulfonylethoxy]pyridine-3-carboxylic acid
CID 63850345
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
3-chloro-4-(2-methylsulfanylethoxy)benzoic acid
CID 115573666
4-[(4-carbamoylphenyl)methoxy]-3-chlorobenzoic acid
CID 60711874
3-chloro-4-(3-ethylsulfonylpropoxy)benzenecarboximidamide
CID 65093024
3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid
CID 45418727
[4-amino-1-[4-(3-aminopropoxy)-3-chlorophenyl]-4-oxobutylidene]azanium
CID 159005336
4-amino-3-(3-amino-3-oxopropoxy)benzoic acid
CID 43379838
4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid
CID 54937511

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-3-chlorobenzoic acid?
The IUPAC name of 4-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-3-chlorobenzoic acid (CID 61379790) is 4-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-3-chlorobenzoic acid?
The canonical SMILES for 4-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-3-chlorobenzoic acid is NC(=O)CCS(=O)(=O)CCOc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 4-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-3-chlorobenzoic acid?
The InChIKey is MHYVQWIOOUJKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO6S/c13-9-7-8(12(16)17)1-2-10(9)20-4-6-21(18,19)5-3-11(14)15/h1-2,7H,3-6H2,(H2,14,15)(H,16,17).
What are the key properties of 4-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-3-chlorobenzoic acid?
4-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-3-chlorobenzoic acid has a molecular weight of 335.77 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-3-chlorobenzoic acid is sourced from PubChem (CID 61379790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).