4-hydroxy-5-(sulfinoamino)-2-(sulfooxymethyl)oxane

C6H13NO8S2 — CID 58720535

IUPAC4-hydroxy-5-(sulfinoamino)-2-(sulfooxymethyl)oxane
SMILESO=S(O)NC1COC(COS(=O)(=O)O)CC1O
InChIInChI=1S/C6H13NO8S2/c8-6-1-4(2-15-17(11,12)13)14-3-5(6)7-16(9)10/h4-8H,1-3H2,(H,9,10)(H,11,12,13)
InChIKeyJWSMZLDEPCIVCB-UHFFFAOYSA-N
MW291.30 g/mol
LogP-1.95
Rot. Bonds5

About 4-hydroxy-5-(sulfinoamino)-2-(sulfooxymethyl)oxane

4-hydroxy-5-(sulfinoamino)-2-(sulfooxymethyl)oxane (PubChem CID 58720535) has the molecular formula C6H13NO8S2 and a molecular weight of 291.30 g/mol. Its IUPAC name is 4-hydroxy-5-(sulfinoamino)-2-(sulfooxymethyl)oxane.

Molecular Properties

Compound Name4-hydroxy-5-(sulfinoamino)-2-(sulfooxymethyl)oxane
PubChem CID58720535
Molecular FormulaC6H13NO8S2
Molecular Weight291.30 g/mol
Exact Mass291.01
IUPAC Name4-hydroxy-5-(sulfinoamino)-2-(sulfooxymethyl)oxane
SMILESO=S(O)NC1COC(COS(=O)(=O)O)CC1O
InChIInChI=1S/C6H13NO8S2/c8-6-1-4(2-15-17(11,12)13)14-3-5(6)7-16(9)10/h4-8H,1-3H2,(H,9,10)(H,11,12,13)
InChIKeyJWSMZLDEPCIVCB-UHFFFAOYSA-N
XLogP-1.95
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 5-1.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
CID 58596078
[(4S)-5-acetamido-4-hydroxyoxan-2-yl]methyl hydrogen sulfate
CID 59011015
(5-amino-4,6-dihydroxyoxan-2-yl)methyl hydrogen sulfate
CID 59248842
disodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 140659139
4,5-dihydroxy-3-[4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 58899226
[(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
[(2S)-4-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
CID 89349354
4-hydroxy-5-(oxidosulfonimidoyl)oxy-2-(sulfonatooxymethyl)oxane
CID 59672096
[(4S,5R)-5-hydroxy-4-sulfooxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
CID 88909075
trisodium;[5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 140603537
[5-(hexylamino)-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 59093023

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(sulfinoamino)-2-(sulfooxymethyl)oxane?
The IUPAC name of 4-hydroxy-5-(sulfinoamino)-2-(sulfooxymethyl)oxane (CID 58720535) is 4-hydroxy-5-(sulfinoamino)-2-(sulfooxymethyl)oxane.
What is the SMILES notation for 4-hydroxy-5-(sulfinoamino)-2-(sulfooxymethyl)oxane?
The canonical SMILES for 4-hydroxy-5-(sulfinoamino)-2-(sulfooxymethyl)oxane is O=S(O)NC1COC(COS(=O)(=O)O)CC1O.
What is the InChIKey of 4-hydroxy-5-(sulfinoamino)-2-(sulfooxymethyl)oxane?
The InChIKey is JWSMZLDEPCIVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO8S2/c8-6-1-4(2-15-17(11,12)13)14-3-5(6)7-16(9)10/h4-8H,1-3H2,(H,9,10)(H,11,12,13).
What are the key properties of 4-hydroxy-5-(sulfinoamino)-2-(sulfooxymethyl)oxane?
4-hydroxy-5-(sulfinoamino)-2-(sulfooxymethyl)oxane has a molecular weight of 291.30 g/mol, XLogP of -1.95, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(sulfinoamino)-2-(sulfooxymethyl)oxane is sourced from PubChem (CID 58720535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).