6-amino-5-hydroxy-6-oxohex-4-ene-3-sulfonic acid

C6H11NO5S — CID 87711400

IUPAC6-amino-5-hydroxy-6-oxohex-4-ene-3-sulfonic acid
SMILESCCC(C=C(O)C(N)=O)S(=O)(=O)O
InChIInChI=1S/C6H11NO5S/c1-2-4(13(10,11)12)3-5(8)6(7)9/h3-4,8H,2H2,1H3,(H2,7,9)(H,10,11,12)
InChIKeyLITYVNJQHYCDHQ-UHFFFAOYSA-N
MW209.22 g/mol
LogP-0.42
Rot. Bonds4

About 6-amino-5-hydroxy-6-oxohex-4-ene-3-sulfonic acid

6-amino-5-hydroxy-6-oxohex-4-ene-3-sulfonic acid (PubChem CID 87711400) has the molecular formula C6H11NO5S and a molecular weight of 209.22 g/mol. Its IUPAC name is 6-amino-5-hydroxy-6-oxohex-4-ene-3-sulfonic acid.

Molecular Properties

Compound Name6-amino-5-hydroxy-6-oxohex-4-ene-3-sulfonic acid
PubChem CID87711400
Molecular FormulaC6H11NO5S
Molecular Weight209.22 g/mol
Exact Mass209.04
IUPAC Name6-amino-5-hydroxy-6-oxohex-4-ene-3-sulfonic acid
SMILESCCC(C=C(O)C(N)=O)S(=O)(=O)O
InChIInChI=1S/C6H11NO5S/c1-2-4(13(10,11)12)3-5(8)6(7)9/h3-4,8H,2H2,1H3,(H2,7,9)(H,10,11,12)
InChIKeyLITYVNJQHYCDHQ-UHFFFAOYSA-N
XLogP-0.42
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-sulfo-2-(1-sulfopropyl)hex-2-enoic acid
CID 173100332
6-amino-5-methyl-6-oxohex-4-ene-3-sulfonic acid;3-(hydroxymethyl)-2-(phosphanylmethyl)pentane-1,5-diol
CID 173360954
1-aminopropane-1-sulfonic acid;prop-2-enoic acid
CID 162096316
ethanesulfonic acid;urea
CID 159375044
2-hydroxybut-2-enamide;hydrochloride
CID 177282590
1-amino-1-sulfanylidenebutane-2-sulfonic acid
CID 151185934
2-oxo-3-sulfopentanoic acid
CID 151903506
sodium;2-carbamoyl-3-methylpent-1-ene-1-sulfonic acid;hydride
CID 173229227
3-pent-1-en-3-ylsulfonylpent-1-ene
CID 87156214
2-(diaminomethylideneamino)butanoic acid;sulfuric acid
CID 175193978
6-amino-5-methyl-6-oxohexane-3-sulfonic acid
CID 90073176
4-amino-2-methylhex-2-enamide
CID 73453875

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-hydroxy-6-oxohex-4-ene-3-sulfonic acid?
The IUPAC name of 6-amino-5-hydroxy-6-oxohex-4-ene-3-sulfonic acid (CID 87711400) is 6-amino-5-hydroxy-6-oxohex-4-ene-3-sulfonic acid.
What is the SMILES notation for 6-amino-5-hydroxy-6-oxohex-4-ene-3-sulfonic acid?
The canonical SMILES for 6-amino-5-hydroxy-6-oxohex-4-ene-3-sulfonic acid is CCC(C=C(O)C(N)=O)S(=O)(=O)O.
What is the InChIKey of 6-amino-5-hydroxy-6-oxohex-4-ene-3-sulfonic acid?
The InChIKey is LITYVNJQHYCDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO5S/c1-2-4(13(10,11)12)3-5(8)6(7)9/h3-4,8H,2H2,1H3,(H2,7,9)(H,10,11,12).
What are the key properties of 6-amino-5-hydroxy-6-oxohex-4-ene-3-sulfonic acid?
6-amino-5-hydroxy-6-oxohex-4-ene-3-sulfonic acid has a molecular weight of 209.22 g/mol, XLogP of -0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-hydroxy-6-oxohex-4-ene-3-sulfonic acid is sourced from PubChem (CID 87711400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).