(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;methanedisulfonic acid

C7H12O12S2 — CID 174954418

IUPAC(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;methanedisulfonic acid
SMILESO=C1O[C@H]([C@@H](O)CO)C(O)=C1O.O=S(=O)(O)CS(=O)(=O)O
InChIInChI=1S/C6H8O6.CH4O6S2/c7-1-2(8)5-3(9)4(10)6(11)12-5;2-8(3,4)1-9(5,6)7/h2,5,7-10H,1H2;1H2,(H,2,3,4)(H,5,6,7)/t2-,5+;/m0./s1
InChIKeyONOXGOYLIRNZGD-RXSVEWSESA-N
MW352.30 g/mol
LogP-2.69
Rot. Bonds4

About (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;methanedisulfonic acid

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;methanedisulfonic acid (PubChem CID 174954418) has the molecular formula C7H12O12S2 and a molecular weight of 352.30 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;methanedisulfonic acid.

Molecular Properties

Compound Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;methanedisulfonic acid
PubChem CID174954418
Molecular FormulaC7H12O12S2
Molecular Weight352.30 g/mol
Exact Mass351.98
IUPAC Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;methanedisulfonic acid
SMILESO=C1O[C@H]([C@@H](O)CO)C(O)=C1O.O=S(=O)(O)CS(=O)(=O)O
InChIInChI=1S/C6H8O6.CH4O6S2/c7-1-2(8)5-3(9)4(10)6(11)12-5;2-8(3,4)1-9(5,6)7/h2,5,7-10H,1H2;1H2,(H,2,3,4)(H,5,6,7)/t2-,5+;/m0./s1
InChIKeyONOXGOYLIRNZGD-RXSVEWSESA-N
XLogP-2.69
TPSA215.96 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.30
LogP ≤ 5-2.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;methanedisulfonic acid?
The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;methanedisulfonic acid (CID 174954418) is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;methanedisulfonic acid.
What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;methanedisulfonic acid?
The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;methanedisulfonic acid is O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.O=S(=O)(O)CS(=O)(=O)O.
What is the InChIKey of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;methanedisulfonic acid?
The InChIKey is ONOXGOYLIRNZGD-RXSVEWSESA-N. The full InChI is InChI=1S/C6H8O6.CH4O6S2/c7-1-2(8)5-3(9)4(10)6(11)12-5;2-8(3,4)1-9(5,6)7/h2,5,7-10H,1H2;1H2,(H,2,3,4)(H,5,6,7)/t2-,5+;/m0./s1.
What are the key properties of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;methanedisulfonic acid?
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;methanedisulfonic acid has a molecular weight of 352.30 g/mol, XLogP of -2.69, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;methanedisulfonic acid is sourced from PubChem (CID 174954418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).