5-(furan-2-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid

C13H15NO5S — CID 168527501

IUPAC5-(furan-2-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(-c2ccco2)ccc1CNCCO
InChIInChI=1S/C13H15NO5S/c15-6-5-14-9-11-4-3-10(12-2-1-7-19-12)8-13(11)20(16,17)18/h1-4,7-8,14-15H,5-6,9H2,(H,16,17,18)
InChIKeyMECXSXKNYDSNMA-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.28
Rot. Bonds6

About 5-(furan-2-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid

5-(furan-2-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid (PubChem CID 168527501) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 5-(furan-2-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-(furan-2-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid
PubChem CID168527501
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name5-(furan-2-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(-c2ccco2)ccc1CNCCO
InChIInChI=1S/C13H15NO5S/c15-6-5-14-9-11-4-3-10(12-2-1-7-19-12)8-13(11)20(16,17)18/h1-4,7-8,14-15H,5-6,9H2,(H,16,17,18)
InChIKeyMECXSXKNYDSNMA-UHFFFAOYSA-N
XLogP1.28
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid
CID 124926063
2-[4-(furan-2-yl)phenyl]ethanol
CID 168524630
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid
CID 169376957
2-(2-hydroxyethylamino)ethanol;2-prop-2-enylbenzenesulfonic acid
CID 175295342
4-chloro-2-(furan-2-yl)-5-methylbenzenesulfonic acid
CID 168528704
5-(furan-2-yl)-N,2-dimethylaniline
CID 68654005
methyl 2-[4-(furan-2-yl)phenyl]acetate
CID 168524506
(2S)-2-amino-2-[4-(furan-2-yl)phenyl]ethanol
CID 66514043
1-[4-(furan-2-yl)phenyl]-N-methylmethanamine
CID 7537512
2-thianthren-2-ylfuran
CID 19906719
6-(furan-2-yl)naphthalene-1,3-disulfonate
CID 168525686
4-chloro-N-[5-(furan-2-yl)-2-methylphenyl]benzenesulfonamide
CID 67282863

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid?
The IUPAC name of 5-(furan-2-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid (CID 168527501) is 5-(furan-2-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid.
What is the SMILES notation for 5-(furan-2-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid?
The canonical SMILES for 5-(furan-2-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid is O=S(=O)(O)c1cc(-c2ccco2)ccc1CNCCO.
What is the InChIKey of 5-(furan-2-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid?
The InChIKey is MECXSXKNYDSNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c15-6-5-14-9-11-4-3-10(12-2-1-7-19-12)8-13(11)20(16,17)18/h1-4,7-8,14-15H,5-6,9H2,(H,16,17,18).
What are the key properties of 5-(furan-2-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid?
5-(furan-2-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid has a molecular weight of 297.33 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid is sourced from PubChem (CID 168527501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).