2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]benzoic acid

C12H15NO6S — CID 43310232

IUPAC2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]benzoic acid
SMILESNC(=O)CCS(=O)(=O)CCOc1ccccc1C(=O)O
InChIInChI=1S/C12H15NO6S/c13-11(14)5-7-20(17,18)8-6-19-10-4-2-1-3-9(10)12(15)16/h1-4H,5-8H2,(H2,13,14)(H,15,16)
InChIKeyKGQIIINAXAOVJH-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.05
Rot. Bonds8

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

2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]benzoic acid (PubChem CID 43310232) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]benzoic acid
PubChem CID43310232
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]benzoic acid
SMILESNC(=O)CCS(=O)(=O)CCOc1ccccc1C(=O)O
InChIInChI=1S/C12H15NO6S/c13-11(14)5-7-20(17,18)8-6-19-10-4-2-1-3-9(10)12(15)16/h1-4H,5-8H2,(H2,13,14)(H,15,16)
InChIKeyKGQIIINAXAOVJH-UHFFFAOYSA-N
XLogP0.05
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.05
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
4-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-3-chlorobenzoic acid
CID 61379790
2-(3-amino-3-oxopropoxy)benzamide
CID 60713061
2-(3-carboxypropoxy)benzoic acid
CID 14661645
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-(2-cyclopentylsulfonylethoxy)benzoic acid
CID 63114508
2-(2-ethylsulfonylethoxy)-N'-hydroxybenzenecarboximidamide
CID 54914844
2-(3-amino-3-oxopropyl)sulfonylbenzoic acid
CID 43152539
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-(16-chlorohexadecoxy)benzoic acid
CID 56630672

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]benzoic acid?
The IUPAC name of 2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]benzoic acid (CID 43310232) is 2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]benzoic acid?
The canonical SMILES for 2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]benzoic acid is NC(=O)CCS(=O)(=O)CCOc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]benzoic acid?
The InChIKey is KGQIIINAXAOVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c13-11(14)5-7-20(17,18)8-6-19-10-4-2-1-3-9(10)12(15)16/h1-4H,5-8H2,(H2,13,14)(H,15,16).
What are the key properties of 2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]benzoic acid?
2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]benzoic acid has a molecular weight of 301.32 g/mol, XLogP of 0.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]benzoic acid is sourced from PubChem (CID 43310232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).