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

C12H14ClNO6S — CID 61379644

IUPAC2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-4-chlorobenzoic acid
SMILESNC(=O)CCS(=O)(=O)CCOc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H14ClNO6S/c13-8-1-2-9(12(16)17)10(7-8)20-4-6-21(18,19)5-3-11(14)15/h1-2,7H,3-6H2,(H2,14,15)(H,16,17)
InChIKeyBHGMLRTWXXGLPN-UHFFFAOYSA-N
MW335.77 g/mol
LogP0.71
Rot. Bonds8

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

2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-4-chlorobenzoic acid (PubChem CID 61379644) has the molecular formula C12H14ClNO6S and a molecular weight of 335.77 g/mol. Its IUPAC name is 2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-4-chlorobenzoic acid
PubChem CID61379644
Molecular FormulaC12H14ClNO6S
Molecular Weight335.77 g/mol
Exact Mass335.02
IUPAC Name2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-4-chlorobenzoic acid
SMILESNC(=O)CCS(=O)(=O)CCOc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H14ClNO6S/c13-8-1-2-9(12(16)17)10(7-8)20-4-6-21(18,19)5-3-11(14)15/h1-2,7H,3-6H2,(H2,14,15)(H,16,17)
InChIKeyBHGMLRTWXXGLPN-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]benzoic acid
CID 43310232
4-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-3-chlorobenzoic acid
CID 61379790
4-chloro-2-(6-hydroxyhexoxy)benzoic acid
CID 104651474
4-chloro-2-(2-phenylethoxy)benzoic acid
CID 61379685
4-chloro-2-[2-(methylamino)ethoxy]benzamide
CID 63082636
2-(3-amino-3-oxopropoxy)-4-methoxybenzoic acid
CID 60712906
4-chloro-2-hept-6-enoxybenzoic acid
CID 107005942
4-chloro-2-methylsulfonyloxybenzoic acid
CID 18977944
4-chloro-2-[3-(cyclopropylamino)-3-oxopropoxy]benzoic acid
CID 55098633
4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61379733
4-chloro-2-(2,2-difluoroethoxy)benzoic acid
CID 61379224
5-chloro-2-(2-propan-2-ylsulfonylethoxy)benzoic acid
CID 106721771

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-4-chlorobenzoic acid?
The IUPAC name of 2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-4-chlorobenzoic acid (CID 61379644) is 2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-4-chlorobenzoic acid?
The canonical SMILES for 2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-4-chlorobenzoic acid is NC(=O)CCS(=O)(=O)CCOc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-4-chlorobenzoic acid?
The InChIKey is BHGMLRTWXXGLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO6S/c13-8-1-2-9(12(16)17)10(7-8)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 2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-4-chlorobenzoic acid?
2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-4-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 2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-4-chlorobenzoic acid is sourced from PubChem (CID 61379644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).