3,6-dihydroxyhex-4-ynylsulfonyl formate

C7H10O6S — CID 87347404

IUPAC3,6-dihydroxyhex-4-ynylsulfonyl formate
SMILESO=COS(=O)(=O)CCC(O)C#CCO
InChIInChI=1S/C7H10O6S/c8-4-1-2-7(10)3-5-14(11,12)13-6-9/h6-8,10H,3-5H2
InChIKeyKPGOENSCNYKNCC-UHFFFAOYSA-N
MW222.22 g/mol
LogP-1.76
Rot. Bonds5

About 3,6-dihydroxyhex-4-ynylsulfonyl formate

3,6-dihydroxyhex-4-ynylsulfonyl formate (PubChem CID 87347404) has the molecular formula C7H10O6S and a molecular weight of 222.22 g/mol. Its IUPAC name is 3,6-dihydroxyhex-4-ynylsulfonyl formate.

Molecular Properties

Compound Name3,6-dihydroxyhex-4-ynylsulfonyl formate
PubChem CID87347404
Molecular FormulaC7H10O6S
Molecular Weight222.22 g/mol
Exact Mass222.02
IUPAC Name3,6-dihydroxyhex-4-ynylsulfonyl formate
SMILESO=COS(=O)(=O)CCC(O)C#CCO
InChIInChI=1S/C7H10O6S/c8-4-1-2-7(10)3-5-14(11,12)13-6-9/h6-8,10H,3-5H2
InChIKeyKPGOENSCNYKNCC-UHFFFAOYSA-N
XLogP-1.76
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-1.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxyhex-4-ynylsulfonyl formate?
The IUPAC name of 3,6-dihydroxyhex-4-ynylsulfonyl formate (CID 87347404) is 3,6-dihydroxyhex-4-ynylsulfonyl formate.
What is the SMILES notation for 3,6-dihydroxyhex-4-ynylsulfonyl formate?
The canonical SMILES for 3,6-dihydroxyhex-4-ynylsulfonyl formate is O=COS(=O)(=O)CCC(O)C#CCO.
What is the InChIKey of 3,6-dihydroxyhex-4-ynylsulfonyl formate?
The InChIKey is KPGOENSCNYKNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O6S/c8-4-1-2-7(10)3-5-14(11,12)13-6-9/h6-8,10H,3-5H2.
What are the key properties of 3,6-dihydroxyhex-4-ynylsulfonyl formate?
3,6-dihydroxyhex-4-ynylsulfonyl formate has a molecular weight of 222.22 g/mol, XLogP of -1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxyhex-4-ynylsulfonyl formate is sourced from PubChem (CID 87347404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).