2,7-dihydroxyhept-4-ynylsulfonyloxy formate

C8H12O7S — CID 142708140

IUPAC2,7-dihydroxyhept-4-ynylsulfonyloxy formate
SMILESO=COOS(=O)(=O)CC(O)CC#CCCO
InChIInChI=1S/C8H12O7S/c9-5-3-1-2-4-8(11)6-16(12,13)15-14-7-10/h7-9,11H,3-6H2
InChIKeyFPLGHRRVXHBZBL-UHFFFAOYSA-N
MW252.24 g/mol
LogP-1.44
Rot. Bonds7

About 2,7-dihydroxyhept-4-ynylsulfonyloxy formate

2,7-dihydroxyhept-4-ynylsulfonyloxy formate (PubChem CID 142708140) has the molecular formula C8H12O7S and a molecular weight of 252.24 g/mol. Its IUPAC name is 2,7-dihydroxyhept-4-ynylsulfonyloxy formate.

Molecular Properties

Compound Name2,7-dihydroxyhept-4-ynylsulfonyloxy formate
PubChem CID142708140
Molecular FormulaC8H12O7S
Molecular Weight252.24 g/mol
Exact Mass252.03
IUPAC Name2,7-dihydroxyhept-4-ynylsulfonyloxy formate
SMILESO=COOS(=O)(=O)CC(O)CC#CCCO
InChIInChI=1S/C8H12O7S/c9-5-3-1-2-4-8(11)6-16(12,13)15-14-7-10/h7-9,11H,3-6H2
InChIKeyFPLGHRRVXHBZBL-UHFFFAOYSA-N
XLogP-1.44
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Related Compounds

[(E)-2,6-dihydroxyhex-3-enyl]sulfonyloxy formate
CID 142708126
5-hydroxypent-2-ynal
CID 117265442
2,7-dihydroxyhept-4-enylsulfonyl formate
CID 173061652
hex-4-yne-1,2,6-triol
CID 85377335
1-methylsulfonylhex-4-yn-2-ol
CID 115601028
prop-2-enoxy 2-hydroxybutane-1-sulfonate
CID 175563350
3,6-dihydroxyhex-4-ynylsulfonyl formate
CID 87347404
3-(4-hydroxybut-1-ynoxy)propane-1,2-diol
CID 71334474
methanesulfonic acid;oct-3-yn-1-ol
CID 71327437
2,5-dihydroxypent-3-ynylsulfonyl ethaneperoxoate
CID 142708103
methanesulfonic acid;pent-3-yn-1-ol
CID 71334054
(Z,9R)-dec-5-en-3,7-diyne-1,9-diol;(Z,9S)-dec-5-en-3,7-diyne-1,9-diol
CID 171369123

Frequently Asked Questions

What is the IUPAC name of 2,7-dihydroxyhept-4-ynylsulfonyloxy formate?
The IUPAC name of 2,7-dihydroxyhept-4-ynylsulfonyloxy formate (CID 142708140) is 2,7-dihydroxyhept-4-ynylsulfonyloxy formate.
What is the SMILES notation for 2,7-dihydroxyhept-4-ynylsulfonyloxy formate?
The canonical SMILES for 2,7-dihydroxyhept-4-ynylsulfonyloxy formate is O=COOS(=O)(=O)CC(O)CC#CCCO.
What is the InChIKey of 2,7-dihydroxyhept-4-ynylsulfonyloxy formate?
The InChIKey is FPLGHRRVXHBZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O7S/c9-5-3-1-2-4-8(11)6-16(12,13)15-14-7-10/h7-9,11H,3-6H2.
What are the key properties of 2,7-dihydroxyhept-4-ynylsulfonyloxy formate?
2,7-dihydroxyhept-4-ynylsulfonyloxy formate has a molecular weight of 252.24 g/mol, XLogP of -1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dihydroxyhept-4-ynylsulfonyloxy formate is sourced from PubChem (CID 142708140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).