[(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid

C6H13NO9S2 — CID 58596078

IUPAC[(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
SMILESO=S(=O)(O)NC1COC(COS(=O)(=O)O)C[C@@H]1O
InChIInChI=1S/C6H13NO9S2/c8-6-1-4(2-16-18(12,13)14)15-3-5(6)7-17(9,10)11/h4-8H,1-3H2,(H,9,10,11)(H,12,13,14)/t4?,5?,6-/m0/s1
InChIKeyVRWXBKDGFSKQFZ-WRVKLSGPSA-N
MW307.30 g/mol
LogP-2.28
Rot. Bonds5

About [(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid

[(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid (PubChem CID 58596078) has the molecular formula C6H13NO9S2 and a molecular weight of 307.30 g/mol. Its IUPAC name is [(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid.

Molecular Properties

Compound Name[(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
PubChem CID58596078
Molecular FormulaC6H13NO9S2
Molecular Weight307.30 g/mol
Exact Mass307.00
IUPAC Name[(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
SMILESO=S(=O)(O)NC1COC(COS(=O)(=O)O)C[C@@H]1O
InChIInChI=1S/C6H13NO9S2/c8-6-1-4(2-16-18(12,13)14)15-3-5(6)7-17(9,10)11/h4-8H,1-3H2,(H,9,10,11)(H,12,13,14)/t4?,5?,6-/m0/s1
InChIKeyVRWXBKDGFSKQFZ-WRVKLSGPSA-N
XLogP-2.28
TPSA159.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 5-2.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-5-acetamido-4-hydroxyoxan-2-yl]methyl hydrogen sulfate
CID 59011015
4-hydroxy-5-(sulfinoamino)-2-(sulfooxymethyl)oxane
CID 58720535
disodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 140659139
[(4S,5R)-5-hydroxy-4-sulfooxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
CID 88909075
[(2S)-4-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
CID 89349354
(5-amino-4,6-dihydroxyoxan-2-yl)methyl hydrogen sulfate
CID 59248842
trisodium;[5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 140603537
[(4R)-5-acetamido-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 88533117
[(2R,3S,4R,5S)-3,5-dihydroxy-2-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 18346195
4-hydroxy-5-(oxidosulfonimidoyl)oxy-2-(sulfonatooxymethyl)oxane
CID 59672096
4,5-dihydroxy-3-[4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 58899226
[5-(hexylamino)-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 59093023

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?
The IUPAC name of [(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid (CID 58596078) is [(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid.
What is the SMILES notation for [(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?
The canonical SMILES for [(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid is O=S(=O)(O)NC1COC(COS(=O)(=O)O)C[C@@H]1O.
What is the InChIKey of [(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?
The InChIKey is VRWXBKDGFSKQFZ-WRVKLSGPSA-N. The full InChI is InChI=1S/C6H13NO9S2/c8-6-1-4(2-16-18(12,13)14)15-3-5(6)7-17(9,10)11/h4-8H,1-3H2,(H,9,10,11)(H,12,13,14)/t4?,5?,6-/m0/s1.
What are the key properties of [(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?
[(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid has a molecular weight of 307.30 g/mol, XLogP of -2.28, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid is sourced from PubChem (CID 58596078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).