4-[(1S)-1-hydroxy-3-sulfoimino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropyl]phenolate

C15H20NO10S2- — CID 101243556

About 4-[(1S)-1-hydroxy-3-sulfoimino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropyl]phenolate

4-[(1S)-1-hydroxy-3-sulfoimino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropyl]phenolate (PubChem CID 101243556) has the molecular formula C15H20NO10S2- and a molecular weight of 438.46 g/mol. Its IUPAC name is 4-[(1S)-1-hydroxy-3-sulfoimino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropyl]phenolate.

Molecular Properties

• Compound Name: 4-[(1S)-1-hydroxy-3-sulfoimino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropyl]phenolate
• PubChem CID: 101243556
• Molecular Formula: C15H20NO10S2-
• Molecular Weight: 438.46 g/mol
• Exact Mass: 438.05
• IUPAC Name: 4-[(1S)-1-hydroxy-3-sulfoimino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropyl]phenolate
• SMILES: O=S(=O)(O)N=C(C[C@H](O)c1ccc([O-])cc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C15H21NO10S2/c17-6-10-12(20)13(21)14(22)15(26-10)27-11(16-28(23,24)25)5-9(19)7-1-3-8(18)4-2-7/h1-4,9-10,12-15,17-22H,5-6H2,(H,23,24,25)/p-1/t9-,10+,12+,13-,14+,15-/m0/s1
• InChIKey: DHWRHZCOKHQCEP-YQBXUVTMSA-M
• XLogP: -2.08
• TPSA: 200.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.46
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-hydroxy-3-sulfoimino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropyl]phenolate?

The IUPAC name of 4-[(1S)-1-hydroxy-3-sulfoimino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropyl]phenolate (CID 101243556) is 4-[(1S)-1-hydroxy-3-sulfoimino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropyl]phenolate.

What is the SMILES notation for 4-[(1S)-1-hydroxy-3-sulfoimino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropyl]phenolate?

The canonical SMILES for 4-[(1S)-1-hydroxy-3-sulfoimino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropyl]phenolate is O=S(=O)(O)N=C(C[C@H](O)c1ccc([O-])cc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 4-[(1S)-1-hydroxy-3-sulfoimino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropyl]phenolate?

The InChIKey is DHWRHZCOKHQCEP-YQBXUVTMSA-M. The full InChI is InChI=1S/C15H21NO10S2/c17-6-10-12(20)13(21)14(22)15(26-10)27-11(16-28(23,24)25)5-9(19)7-1-3-8(18)4-2-7/h1-4,9-10,12-15,17-22H,5-6H2,(H,23,24,25)/p-1/t9-,10+,12+,13-,14+,15-/m0/s1.

What are the key properties of 4-[(1S)-1-hydroxy-3-sulfoimino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropyl]phenolate?

4-[(1S)-1-hydroxy-3-sulfoimino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropyl]phenolate has a molecular weight of 438.46 g/mol, XLogP of -2.08, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-hydroxy-3-sulfoimino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropyl]phenolate is sourced from PubChem (CID 101243556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).