2-(1-amino-1-sulfopropyl)benzoic acid

C10H13NO5S — CID 175187681

IUPAC2-(1-amino-1-sulfopropyl)benzoic acid
SMILESCCC(N)(c1ccccc1C(=O)O)S(=O)(=O)O
InChIInChI=1S/C10H13NO5S/c1-2-10(11,17(14,15)16)8-6-4-3-5-7(8)9(12)13/h3-6H,2,11H2,1H3,(H,12,13)(H,14,15,16)
InChIKeyABLXWUSAXAKSRK-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.79
Rot. Bonds4

About 2-(1-amino-1-sulfopropyl)benzoic acid

2-(1-amino-1-sulfopropyl)benzoic acid (PubChem CID 175187681) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-(1-amino-1-sulfopropyl)benzoic acid.

Molecular Properties

Compound Name2-(1-amino-1-sulfopropyl)benzoic acid
PubChem CID175187681
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name2-(1-amino-1-sulfopropyl)benzoic acid
SMILESCCC(N)(c1ccccc1C(=O)O)S(=O)(=O)O
InChIInChI=1S/C10H13NO5S/c1-2-10(11,17(14,15)16)8-6-4-3-5-7(8)9(12)13/h3-6H,2,11H2,1H3,(H,12,13)(H,14,15,16)
InChIKeyABLXWUSAXAKSRK-UHFFFAOYSA-N
XLogP0.79
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-sulfanylpropan-2-yl)benzoic acid
CID 91874166
2-(2-methyl-1-methylsulfonylpropan-2-yl)benzoic acid
CID 115047804
3-ethyl-2-sulfooxybenzoic acid
CID 175259291
2-[1,1-difluoropropyl(methyl)sulfamoyl]benzoic acid
CID 142704998
2-(2-methoxypropan-2-yl)benzoic acid
CID 117111487
dilithium;hydride;phthalic acid
CID 173011412
benzenesulfonic acid;phthalic acid
CID 175224750
sodium;hydrogen sulfate;phthalic acid
CID 161196776
2-hydroxy-3-(2-phenylbutan-2-yl)benzoic acid
CID 139750828
2-sulfooxybenzoic acid;sulfuric acid
CID 68615389
2-[ethyl(methyl)sulfamoyl]benzoic acid
CID 43263319
3-(2-ethylphenyl)pentane-3-sulfonic acid
CID 151121032

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-1-sulfopropyl)benzoic acid?
The IUPAC name of 2-(1-amino-1-sulfopropyl)benzoic acid (CID 175187681) is 2-(1-amino-1-sulfopropyl)benzoic acid.
What is the SMILES notation for 2-(1-amino-1-sulfopropyl)benzoic acid?
The canonical SMILES for 2-(1-amino-1-sulfopropyl)benzoic acid is CCC(N)(c1ccccc1C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-(1-amino-1-sulfopropyl)benzoic acid?
The InChIKey is ABLXWUSAXAKSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-2-10(11,17(14,15)16)8-6-4-3-5-7(8)9(12)13/h3-6H,2,11H2,1H3,(H,12,13)(H,14,15,16).
What are the key properties of 2-(1-amino-1-sulfopropyl)benzoic acid?
2-(1-amino-1-sulfopropyl)benzoic acid has a molecular weight of 259.28 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-1-sulfopropyl)benzoic acid is sourced from PubChem (CID 175187681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).