2-[(3-hydroxybenzoyl)amino]ethanesulfonic acid

C9H11NO5S — CID 155758744

IUPAC2-[(3-hydroxybenzoyl)amino]ethanesulfonic acid
SMILESO=C(NCCS(=O)(=O)O)c1cccc(O)c1
InChIInChI=1S/C9H11NO5S/c11-8-3-1-2-7(6-8)9(12)10-4-5-16(13,14)15/h1-3,6,11H,4-5H2,(H,10,12)(H,13,14,15)
InChIKeyFGUPKQJLJPCFGG-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.01
Rot. Bonds4

About 2-[(3-hydroxybenzoyl)amino]ethanesulfonic acid

2-[(3-hydroxybenzoyl)amino]ethanesulfonic acid (PubChem CID 155758744) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is 2-[(3-hydroxybenzoyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(3-hydroxybenzoyl)amino]ethanesulfonic acid
PubChem CID155758744
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name2-[(3-hydroxybenzoyl)amino]ethanesulfonic acid
SMILESO=C(NCCS(=O)(=O)O)c1cccc(O)c1
InChIInChI=1S/C9H11NO5S/c11-8-3-1-2-7(6-8)9(12)10-4-5-16(13,14)15/h1-3,6,11H,4-5H2,(H,10,12)(H,13,14,15)
InChIKeyFGUPKQJLJPCFGG-UHFFFAOYSA-N
XLogP0.01
TPSA103.70 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 ≤ 50.01
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

3-[[3-(3-sulfopropylcarbamoyl)benzoyl]amino]propane-1-sulfonic acid
CID 59745137
N-(2-bromoethyl)-3-hydroxybenzamide
CID 114307478
N-[2-(carbamoylamino)ethyl]-3-hydroxybenzamide
CID 83120683
3-[(3-hydroxybenzoyl)amino]propanoic acid
CID 16773120
3-hydroxy-N-octylbenzamide
CID 115568584
N-[2-(butylsulfonylamino)ethyl]-3-hydroxybenzamide
CID 108575021
N-ethyl-3-hydroxybenzamide
CID 13175248
3-hydroxy-N-(5-methylsulfanylpentyl)benzamide
CID 104927044
2-[[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoyl]amino]ethanesulfonic acid
CID 89198463
3-[(3-phenoxybenzoyl)amino]propane-1-sulfonic acid
CID 18948300
2-hydroxy-N-[3-[(3-hydroxybenzoyl)amino]propyl]benzamide
CID 51105782
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-3-hydroxybenzamide
CID 108575028

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxybenzoyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[(3-hydroxybenzoyl)amino]ethanesulfonic acid (CID 155758744) is 2-[(3-hydroxybenzoyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[(3-hydroxybenzoyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[(3-hydroxybenzoyl)amino]ethanesulfonic acid is O=C(NCCS(=O)(=O)O)c1cccc(O)c1.
What is the InChIKey of 2-[(3-hydroxybenzoyl)amino]ethanesulfonic acid?
The InChIKey is FGUPKQJLJPCFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c11-8-3-1-2-7(6-8)9(12)10-4-5-16(13,14)15/h1-3,6,11H,4-5H2,(H,10,12)(H,13,14,15).
What are the key properties of 2-[(3-hydroxybenzoyl)amino]ethanesulfonic acid?
2-[(3-hydroxybenzoyl)amino]ethanesulfonic acid has a molecular weight of 245.26 g/mol, XLogP of 0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxybenzoyl)amino]ethanesulfonic acid is sourced from PubChem (CID 155758744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).