3-(3-chloro-4-sulfamoylphenoxy)propanoic acid

C9H10ClNO5S — CID 63841156

IUPAC3-(3-chloro-4-sulfamoylphenoxy)propanoic acid
SMILESNS(=O)(=O)c1ccc(OCCC(=O)O)cc1Cl
InChIInChI=1S/C9H10ClNO5S/c10-7-5-6(16-4-3-9(12)13)1-2-8(7)17(11,14)15/h1-2,5H,3-4H2,(H,12,13)(H2,11,14,15)
InChIKeyXFCAIBFXQOJNNC-UHFFFAOYSA-N
MW279.70 g/mol
LogP0.84
Rot. Bonds5

About 3-(3-chloro-4-sulfamoylphenoxy)propanoic acid

3-(3-chloro-4-sulfamoylphenoxy)propanoic acid (PubChem CID 63841156) has the molecular formula C9H10ClNO5S and a molecular weight of 279.70 g/mol. Its IUPAC name is 3-(3-chloro-4-sulfamoylphenoxy)propanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-sulfamoylphenoxy)propanoic acid
PubChem CID63841156
Molecular FormulaC9H10ClNO5S
Molecular Weight279.70 g/mol
Exact Mass279.00
IUPAC Name3-(3-chloro-4-sulfamoylphenoxy)propanoic acid
SMILESNS(=O)(=O)c1ccc(OCCC(=O)O)cc1Cl
InChIInChI=1S/C9H10ClNO5S/c10-7-5-6(16-4-3-9(12)13)1-2-8(7)17(11,14)15/h1-2,5H,3-4H2,(H,12,13)(H2,11,14,15)
InChIKeyXFCAIBFXQOJNNC-UHFFFAOYSA-N
XLogP0.84
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromo-4-sulfamoylphenoxy)propanoic acid
CID 63841466
3-(2,5-dichloro-4-sulfamoylphenoxy)propanoic acid
CID 43164622
3-chloro-4-sulfamoylbenzoic acid
CID 47003139
4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one
CID 95459695
CID 131885829
CID 131885829
4-(4-sulfamoylphenoxy)butanoic acid
CID 43164527
3-(2-bromo-4-sulfamoylphenoxy)propanoic acid
CID 43164341
4-(2-fluoroethoxy)-2-methylbenzenesulfonamide
CID 80694123
3-(3-fluoro-4-methylphenoxy)propanoic acid
CID 107168344
3-[4-hydroxy-3-(2-methylbutan-2-yl)phenoxy]propanoic acid
CID 139838830
3-[4-(aminomethyl)-3-chlorophenoxy]propanamide
CID 102723769
3-(5-sulfamoylquinolin-8-yl)oxypropanoic acid
CID 43342300

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-sulfamoylphenoxy)propanoic acid?
The IUPAC name of 3-(3-chloro-4-sulfamoylphenoxy)propanoic acid (CID 63841156) is 3-(3-chloro-4-sulfamoylphenoxy)propanoic acid.
What is the SMILES notation for 3-(3-chloro-4-sulfamoylphenoxy)propanoic acid?
The canonical SMILES for 3-(3-chloro-4-sulfamoylphenoxy)propanoic acid is NS(=O)(=O)c1ccc(OCCC(=O)O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-sulfamoylphenoxy)propanoic acid?
The InChIKey is XFCAIBFXQOJNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO5S/c10-7-5-6(16-4-3-9(12)13)1-2-8(7)17(11,14)15/h1-2,5H,3-4H2,(H,12,13)(H2,11,14,15).
What are the key properties of 3-(3-chloro-4-sulfamoylphenoxy)propanoic acid?
3-(3-chloro-4-sulfamoylphenoxy)propanoic acid has a molecular weight of 279.70 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-sulfamoylphenoxy)propanoic acid is sourced from PubChem (CID 63841156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).