[5-hydroperoxysulfonyl-3,4-dihydroxy-6-[4-hydroxy-5-(hydroxymethyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxan-2-yl]oxymethanolate

C12H21O17S2- — CID 23579972

IUPAC[5-hydroperoxysulfonyl-3,4-dihydroxy-6-[4-hydroxy-5-(hydroxymethyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxan-2-yl]oxymethanolate
SMILESO=S(=O)(O)OCC1OC(CO)C(O)C1OC1OC(OC[O-])C(O)C(O)C1S(=O)(=O)OO
InChIInChI=1S/C12H21O17S2/c13-1-4-6(15)9(5(26-4)2-25-31(21,22)23)27-12-10(30(19,20)29-18)7(16)8(17)11(28-12)24-3-14/h4-13,15-18H,1-3H2,(H,21,22,23)/q-1
InChIKeyKCWXHKYEZUPLRX-UHFFFAOYSA-N
MW501.42 g/mol
LogP-5.76
Rot. Bonds10

About [5-hydroperoxysulfonyl-3,4-dihydroxy-6-[4-hydroxy-5-(hydroxymethyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxan-2-yl]oxymethanolate

[5-hydroperoxysulfonyl-3,4-dihydroxy-6-[4-hydroxy-5-(hydroxymethyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxan-2-yl]oxymethanolate (PubChem CID 23579972) has the molecular formula C12H21O17S2- and a molecular weight of 501.42 g/mol. Its IUPAC name is [5-hydroperoxysulfonyl-3,4-dihydroxy-6-[4-hydroxy-5-(hydroxymethyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxan-2-yl]oxymethanolate.

Molecular Properties

Compound Name[5-hydroperoxysulfonyl-3,4-dihydroxy-6-[4-hydroxy-5-(hydroxymethyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxan-2-yl]oxymethanolate
PubChem CID23579972
Molecular FormulaC12H21O17S2-
Molecular Weight501.42 g/mol
Exact Mass501.02
IUPAC Name[5-hydroperoxysulfonyl-3,4-dihydroxy-6-[4-hydroxy-5-(hydroxymethyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxan-2-yl]oxymethanolate
SMILESO=S(=O)(O)OCC1OC(CO)C(O)C1OC1OC(OC[O-])C(O)C(O)C1S(=O)(=O)OO
InChIInChI=1S/C12H21O17S2/c13-1-4-6(15)9(5(26-4)2-25-31(21,22)23)27-12-10(30(19,20)29-18)7(16)8(17)11(28-12)24-3-14/h4-13,15-18H,1-3H2,(H,21,22,23)/q-1
InChIKeyKCWXHKYEZUPLRX-UHFFFAOYSA-N
XLogP-5.76
TPSA268.10 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500501.42
LogP ≤ 5-5.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-hydroperoxysulfonyl-3,4-dihydroxy-6-[4-hydroxy-5-(hydroxymethyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxan-2-yl]oxymethanolate?
The IUPAC name of [5-hydroperoxysulfonyl-3,4-dihydroxy-6-[4-hydroxy-5-(hydroxymethyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxan-2-yl]oxymethanolate (CID 23579972) is [5-hydroperoxysulfonyl-3,4-dihydroxy-6-[4-hydroxy-5-(hydroxymethyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxan-2-yl]oxymethanolate.
What is the SMILES notation for [5-hydroperoxysulfonyl-3,4-dihydroxy-6-[4-hydroxy-5-(hydroxymethyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxan-2-yl]oxymethanolate?
The canonical SMILES for [5-hydroperoxysulfonyl-3,4-dihydroxy-6-[4-hydroxy-5-(hydroxymethyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxan-2-yl]oxymethanolate is O=S(=O)(O)OCC1OC(CO)C(O)C1OC1OC(OC[O-])C(O)C(O)C1S(=O)(=O)OO.
What is the InChIKey of [5-hydroperoxysulfonyl-3,4-dihydroxy-6-[4-hydroxy-5-(hydroxymethyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxan-2-yl]oxymethanolate?
The InChIKey is KCWXHKYEZUPLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O17S2/c13-1-4-6(15)9(5(26-4)2-25-31(21,22)23)27-12-10(30(19,20)29-18)7(16)8(17)11(28-12)24-3-14/h4-13,15-18H,1-3H2,(H,21,22,23)/q-1.
What are the key properties of [5-hydroperoxysulfonyl-3,4-dihydroxy-6-[4-hydroxy-5-(hydroxymethyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxan-2-yl]oxymethanolate?
[5-hydroperoxysulfonyl-3,4-dihydroxy-6-[4-hydroxy-5-(hydroxymethyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxan-2-yl]oxymethanolate has a molecular weight of 501.42 g/mol, XLogP of -5.76, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroperoxysulfonyl-3,4-dihydroxy-6-[4-hydroxy-5-(hydroxymethyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxan-2-yl]oxymethanolate is sourced from PubChem (CID 23579972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).