2,5-dihydroxypent-3-ynylsulfonyl ethaneperoxoate

C7H10O7S — CID 142708103

IUPAC2,5-dihydroxypent-3-ynylsulfonyl ethaneperoxoate
SMILESCC(=O)OOS(=O)(=O)CC(O)C#CCO
InChIInChI=1S/C7H10O7S/c1-6(9)13-14-15(11,12)5-7(10)3-2-4-8/h7-8,10H,4-5H2,1H3
InChIKeyWCCARMKANNFYRE-UHFFFAOYSA-N
MW238.22 g/mol
LogP-1.83
Rot. Bonds4

About 2,5-dihydroxypent-3-ynylsulfonyl ethaneperoxoate

2,5-dihydroxypent-3-ynylsulfonyl ethaneperoxoate (PubChem CID 142708103) has the molecular formula C7H10O7S and a molecular weight of 238.22 g/mol. Its IUPAC name is 2,5-dihydroxypent-3-ynylsulfonyl ethaneperoxoate.

Molecular Properties

Compound Name2,5-dihydroxypent-3-ynylsulfonyl ethaneperoxoate
PubChem CID142708103
Molecular FormulaC7H10O7S
Molecular Weight238.22 g/mol
Exact Mass238.01
IUPAC Name2,5-dihydroxypent-3-ynylsulfonyl ethaneperoxoate
SMILESCC(=O)OOS(=O)(=O)CC(O)C#CCO
InChIInChI=1S/C7H10O7S/c1-6(9)13-14-15(11,12)5-7(10)3-2-4-8/h7-8,10H,4-5H2,1H3
InChIKeyWCCARMKANNFYRE-UHFFFAOYSA-N
XLogP-1.83
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 5-1.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxypent-3-ynylsulfonyl ethaneperoxoate?
The IUPAC name of 2,5-dihydroxypent-3-ynylsulfonyl ethaneperoxoate (CID 142708103) is 2,5-dihydroxypent-3-ynylsulfonyl ethaneperoxoate.
What is the SMILES notation for 2,5-dihydroxypent-3-ynylsulfonyl ethaneperoxoate?
The canonical SMILES for 2,5-dihydroxypent-3-ynylsulfonyl ethaneperoxoate is CC(=O)OOS(=O)(=O)CC(O)C#CCO.
What is the InChIKey of 2,5-dihydroxypent-3-ynylsulfonyl ethaneperoxoate?
The InChIKey is WCCARMKANNFYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O7S/c1-6(9)13-14-15(11,12)5-7(10)3-2-4-8/h7-8,10H,4-5H2,1H3.
What are the key properties of 2,5-dihydroxypent-3-ynylsulfonyl ethaneperoxoate?
2,5-dihydroxypent-3-ynylsulfonyl ethaneperoxoate has a molecular weight of 238.22 g/mol, XLogP of -1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxypent-3-ynylsulfonyl ethaneperoxoate is sourced from PubChem (CID 142708103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).