[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] methanesulfonate

C6H12O7S — CID 19971388

IUPAC[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] methanesulfonate
SMILESCS(=O)(=O)OC1OC(CO)C(O)C1O
InChIInChI=1S/C6H12O7S/c1-14(10,11)13-6-5(9)4(8)3(2-7)12-6/h3-9H,2H2,1H3
InChIKeyGQNWIFQRXLOEAZ-UHFFFAOYSA-N
MW228.22 g/mol
LogP-2.60
Rot. Bonds3

About [3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] methanesulfonate

[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] methanesulfonate (PubChem CID 19971388) has the molecular formula C6H12O7S and a molecular weight of 228.22 g/mol. Its IUPAC name is [3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] methanesulfonate
PubChem CID19971388
Molecular FormulaC6H12O7S
Molecular Weight228.22 g/mol
Exact Mass228.03
IUPAC Name[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] methanesulfonate
SMILESCS(=O)(=O)OC1OC(CO)C(O)C1O
InChIInChI=1S/C6H12O7S/c1-14(10,11)13-6-5(9)4(8)3(2-7)12-6/h3-9H,2H2,1H3
InChIKeyGQNWIFQRXLOEAZ-UHFFFAOYSA-N
XLogP-2.60
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 5-2.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] methanesulfonate?
The IUPAC name of [3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] methanesulfonate (CID 19971388) is [3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] methanesulfonate.
What is the SMILES notation for [3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] methanesulfonate?
The canonical SMILES for [3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] methanesulfonate is CS(=O)(=O)OC1OC(CO)C(O)C1O.
What is the InChIKey of [3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] methanesulfonate?
The InChIKey is GQNWIFQRXLOEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O7S/c1-14(10,11)13-6-5(9)4(8)3(2-7)12-6/h3-9H,2H2,1H3.
What are the key properties of [3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] methanesulfonate?
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] methanesulfonate has a molecular weight of 228.22 g/mol, XLogP of -2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] methanesulfonate is sourced from PubChem (CID 19971388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).