3-(5-amino-2-sulfophenyl)propanoic acid

C9H11NO5S — CID 141140559

IUPAC3-(5-amino-2-sulfophenyl)propanoic acid
SMILESNc1ccc(S(=O)(=O)O)c(CCC(=O)O)c1
InChIInChI=1S/C9H11NO5S/c10-7-2-3-8(16(13,14)15)6(5-7)1-4-9(11)12/h2-3,5H,1,4,10H2,(H,11,12)(H,13,14,15)
InChIKeyZQLPKYMBEGTZDV-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.53
Rot. Bonds4

About 3-(5-amino-2-sulfophenyl)propanoic acid

3-(5-amino-2-sulfophenyl)propanoic acid (PubChem CID 141140559) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is 3-(5-amino-2-sulfophenyl)propanoic acid.

Molecular Properties

Compound Name3-(5-amino-2-sulfophenyl)propanoic acid
PubChem CID141140559
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name3-(5-amino-2-sulfophenyl)propanoic acid
SMILESNc1ccc(S(=O)(=O)O)c(CCC(=O)O)c1
InChIInChI=1S/C9H11NO5S/c10-7-2-3-8(16(13,14)15)6(5-7)1-4-9(11)12/h2-3,5H,1,4,10H2,(H,11,12)(H,13,14,15)
InChIKeyZQLPKYMBEGTZDV-UHFFFAOYSA-N
XLogP0.53
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-Aminobenzene-1-sulfonyl)phenylalanine
CID 3112772
4-[4-(Benzenesulfonylamino)-phenyl]-butyric acid
CID 9840035
4-Benzenesulfonylaminophenylacetic acid
CID 10446995
4-(4-{[(4-Aminophenyl)sulfonyl]amino}phenyl)butanoic acid
CID 129849887
3-[4-[(Methanesulfonyl)amino]phenyl]propionic acid
CID 13528372
2-(4-((4-Aminophenyl)sulfonamido)phenyl)acetic acid
CID 102401420
Tert-butyl 3-[5-amino-2-(trifluoromethylsulfonyl)phenyl]propanoate
CID 149444650
2-(4-Amino-3-sulfophenyl)acetic acid
CID 224373
Undecanoylsulfanilate
CID 129759070
4-(4-{[(4-Amino-2-methylphenyl)sulfonyl]amino}phenyl)butanoic acid
CID 129849840
(4-{[(4-Amino-2-methylphenyl)sulfonyl]amino}phenyl)acetic acid
CID 129849883
4-(2-Carboxyethyl) anilinium hydrogen sulfate
CID 162369809

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-sulfophenyl)propanoic acid?
The IUPAC name of 3-(5-amino-2-sulfophenyl)propanoic acid (CID 141140559) is 3-(5-amino-2-sulfophenyl)propanoic acid.
What is the SMILES notation for 3-(5-amino-2-sulfophenyl)propanoic acid?
The canonical SMILES for 3-(5-amino-2-sulfophenyl)propanoic acid is Nc1ccc(S(=O)(=O)O)c(CCC(=O)O)c1.
What is the InChIKey of 3-(5-amino-2-sulfophenyl)propanoic acid?
The InChIKey is ZQLPKYMBEGTZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c10-7-2-3-8(16(13,14)15)6(5-7)1-4-9(11)12/h2-3,5H,1,4,10H2,(H,11,12)(H,13,14,15).
What are the key properties of 3-(5-amino-2-sulfophenyl)propanoic acid?
3-(5-amino-2-sulfophenyl)propanoic acid has a molecular weight of 245.26 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-sulfophenyl)propanoic acid is sourced from PubChem (CID 141140559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).