sodium [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] sulfate

C6H11NaO9S — CID 87134639

IUPACsodium [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] sulfate
SMILESO=C(COS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@H](O)CO.[Na+]
InChIInChI=1S/C6H12O9S.Na/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;/h3,5-8,10-11H,1-2H2,(H,12,13,14);/q;+1/p-1/t3-,5+,6+;/m1./s1
InChIKeyXXRFTOMNBXCSPG-QEQRQOETSA-M
MW282.20 g/mol
LogP-6.89
Rot. Bonds7

About sodium [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] sulfate

sodium [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] sulfate (PubChem CID 87134639) has the molecular formula C6H11NaO9S and a molecular weight of 282.20 g/mol. Its IUPAC name is sodium [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] sulfate.

Molecular Properties

Compound Namesodium [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] sulfate
PubChem CID87134639
Molecular FormulaC6H11NaO9S
Molecular Weight282.20 g/mol
Exact Mass282.00
IUPAC Namesodium [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] sulfate
SMILESO=C(COS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@H](O)CO.[Na+]
InChIInChI=1S/C6H12O9S.Na/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;/h3,5-8,10-11H,1-2H2,(H,12,13,14);/q;+1/p-1/t3-,5+,6+;/m1./s1
InChIKeyXXRFTOMNBXCSPG-QEQRQOETSA-M
XLogP-6.89
TPSA164.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 5-6.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

disodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate
CID 164512399
CID 173193420
CID 173193420
sodium;hydride;[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate
CID 173292543
[(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate
CID 134820516
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 70270897
(3S,4R)-3,4,5,6-tetrahydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 54118793
3,4,5,6-tetrahydroxy-1-prop-2-enoxyhexan-2-one
CID 13054444
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503
iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
CID 157392156
azane;1,3,4,5,6-pentahydroxyhexan-2-one
CID 22315777

Frequently Asked Questions

What is the IUPAC name of sodium [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] sulfate?
The IUPAC name of sodium [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] sulfate (CID 87134639) is sodium [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] sulfate.
What is the SMILES notation for sodium [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] sulfate?
The canonical SMILES for sodium [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] sulfate is O=C(COS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@H](O)CO.[Na+].
What is the InChIKey of sodium [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] sulfate?
The InChIKey is XXRFTOMNBXCSPG-QEQRQOETSA-M. The full InChI is InChI=1S/C6H12O9S.Na/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;/h3,5-8,10-11H,1-2H2,(H,12,13,14);/q;+1/p-1/t3-,5+,6+;/m1./s1.
What are the key properties of sodium [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] sulfate?
sodium [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] sulfate has a molecular weight of 282.20 g/mol, XLogP of -6.89, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] sulfate is sourced from PubChem (CID 87134639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).