2,7-dihydroxyhept-4-enylsulfonyl formate

C8H14O6S — CID 173061652

IUPAC2,7-dihydroxyhept-4-enylsulfonyl formate
SMILESO=COS(=O)(=O)CC(O)CC=CCCO
InChIInChI=1S/C8H14O6S/c9-5-3-1-2-4-8(11)6-15(12,13)14-7-10/h1-2,7-9,11H,3-6H2
InChIKeyNIDZTLNZCNDUMT-UHFFFAOYSA-N
MW238.26 g/mol
LogP-0.82
Rot. Bonds8

About 2,7-dihydroxyhept-4-enylsulfonyl formate

2,7-dihydroxyhept-4-enylsulfonyl formate (PubChem CID 173061652) has the molecular formula C8H14O6S and a molecular weight of 238.26 g/mol. Its IUPAC name is 2,7-dihydroxyhept-4-enylsulfonyl formate.

Molecular Properties

Compound Name2,7-dihydroxyhept-4-enylsulfonyl formate
PubChem CID173061652
Molecular FormulaC8H14O6S
Molecular Weight238.26 g/mol
Exact Mass238.05
IUPAC Name2,7-dihydroxyhept-4-enylsulfonyl formate
SMILESO=COS(=O)(=O)CC(O)CC=CCCO
InChIInChI=1S/C8H14O6S/c9-5-3-1-2-4-8(11)6-15(12,13)14-7-10/h1-2,7-9,11H,3-6H2
InChIKeyNIDZTLNZCNDUMT-UHFFFAOYSA-N
XLogP-0.82
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-dihydroxyhept-4-enylsulfonyl formate?
The IUPAC name of 2,7-dihydroxyhept-4-enylsulfonyl formate (CID 173061652) is 2,7-dihydroxyhept-4-enylsulfonyl formate.
What is the SMILES notation for 2,7-dihydroxyhept-4-enylsulfonyl formate?
The canonical SMILES for 2,7-dihydroxyhept-4-enylsulfonyl formate is O=COS(=O)(=O)CC(O)CC=CCCO.
What is the InChIKey of 2,7-dihydroxyhept-4-enylsulfonyl formate?
The InChIKey is NIDZTLNZCNDUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6S/c9-5-3-1-2-4-8(11)6-15(12,13)14-7-10/h1-2,7-9,11H,3-6H2.
What are the key properties of 2,7-dihydroxyhept-4-enylsulfonyl formate?
2,7-dihydroxyhept-4-enylsulfonyl formate has a molecular weight of 238.26 g/mol, XLogP of -0.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dihydroxyhept-4-enylsulfonyl formate is sourced from PubChem (CID 173061652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).