potassium N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate

C6H12KNO8S — CID 71306939

IUPACpotassium N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate
SMILESO=C[C@H](NS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO.[K+]
InChIInChI=1S/C6H13NO8S.K/c8-1-3(7-16(13,14)15)5(11)6(12)4(10)2-9;/h1,3-7,9-12H,2H2,(H,13,14,15);/q;+1/p-1/t3-,4+,5+,6+;/m0./s1
InChIKeyMFGZKIDFMGPIEM-BTVCFUMJSA-M
MW297.33 g/mol
LogP-7.32
Rot. Bonds7

About potassium N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate

potassium N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate (PubChem CID 71306939) has the molecular formula C6H12KNO8S and a molecular weight of 297.33 g/mol. Its IUPAC name is potassium N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate.

Molecular Properties

Compound Namepotassium N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate
PubChem CID71306939
Molecular FormulaC6H12KNO8S
Molecular Weight297.33 g/mol
Exact Mass296.99
IUPAC Namepotassium N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate
SMILESO=C[C@H](NS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO.[K+]
InChIInChI=1S/C6H13NO8S.K/c8-1-3(7-16(13,14)15)5(11)6(12)4(10)2-9;/h1,3-7,9-12H,2H2,(H,13,14,15);/q;+1/p-1/t3-,4+,5+,6+;/m0./s1
InChIKeyMFGZKIDFMGPIEM-BTVCFUMJSA-M
XLogP-7.32
TPSA167.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 5-7.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate?
The IUPAC name of potassium N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate (CID 71306939) is potassium N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate.
What is the SMILES notation for potassium N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate?
The canonical SMILES for potassium N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate is O=C[C@H](NS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO.[K+].
What is the InChIKey of potassium N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate?
The InChIKey is MFGZKIDFMGPIEM-BTVCFUMJSA-M. The full InChI is InChI=1S/C6H13NO8S.K/c8-1-3(7-16(13,14)15)5(11)6(12)4(10)2-9;/h1,3-7,9-12H,2H2,(H,13,14,15);/q;+1/p-1/t3-,4+,5+,6+;/m0./s1.
What are the key properties of potassium N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate?
potassium N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate has a molecular weight of 297.33 g/mol, XLogP of -7.32, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate is sourced from PubChem (CID 71306939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).