(2,2-dioxooxathiolan-4-yl) prop-2-ynyl sulfate

C6H8O7S2 — CID 155228865

IUPAC(2,2-dioxooxathiolan-4-yl) prop-2-ynyl sulfate
SMILESC#CCOS(=O)(=O)OC1COS(=O)(=O)C1
InChIInChI=1S/C6H8O7S2/c1-2-3-11-15(9,10)13-6-4-12-14(7,8)5-6/h1,6H,3-5H2
InChIKeyPLQVXPNKUGBKDR-UHFFFAOYSA-N
MW256.26 g/mol
LogP-1.37
Rot. Bonds4

About (2,2-dioxooxathiolan-4-yl) prop-2-ynyl sulfate

(2,2-dioxooxathiolan-4-yl) prop-2-ynyl sulfate (PubChem CID 155228865) has the molecular formula C6H8O7S2 and a molecular weight of 256.26 g/mol. Its IUPAC name is (2,2-dioxooxathiolan-4-yl) prop-2-ynyl sulfate.

Molecular Properties

Compound Name(2,2-dioxooxathiolan-4-yl) prop-2-ynyl sulfate
PubChem CID155228865
Molecular FormulaC6H8O7S2
Molecular Weight256.26 g/mol
Exact Mass255.97
IUPAC Name(2,2-dioxooxathiolan-4-yl) prop-2-ynyl sulfate
SMILESC#CCOS(=O)(=O)OC1COS(=O)(=O)C1
InChIInChI=1S/C6H8O7S2/c1-2-3-11-15(9,10)13-6-4-12-14(7,8)5-6/h1,6H,3-5H2
InChIKeyPLQVXPNKUGBKDR-UHFFFAOYSA-N
XLogP-1.37
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-1.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,2-dioxooxathiolan-4-yl) prop-2-ynyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,2-dioxooxathiolan-4-yl) N-amino-N-prop-2-ynylsulfonylcarbamate
CID 167046279
4-ethoxyoxathiolane 2,2-dioxide
CID 166918828
(2,2-dioxooxathiolan-4-yl) dipropyl phosphate
CID 90002792
(2,2-dioxooxathiolan-4-yl) N-amino-N-(benzenesulfonyl)carbamate
CID 167046313
prop-2-ynyl 2,2,2-trifluoroethyl sulfate
CID 146367986
(2,2-dioxooxathiolan-4-yl) but-2-enoate
CID 123288602
4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide
CID 172548148
(4R)-2,2-dioxooxathiolan-4-amine
CID 131187842
bis(5-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate
CID 155384261
prop-2-ynyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 87128632
methyl-oxo-prop-2-ynoxy-sulfanylidene-λ6-sulfane
CID 53471718
prop-2-ynyl N-cyclohexylsulfamate
CID 123876723

Frequently Asked Questions

What is the IUPAC name of (2,2-dioxooxathiolan-4-yl) prop-2-ynyl sulfate?
The IUPAC name of (2,2-dioxooxathiolan-4-yl) prop-2-ynyl sulfate (CID 155228865) is (2,2-dioxooxathiolan-4-yl) prop-2-ynyl sulfate.
What is the SMILES notation for (2,2-dioxooxathiolan-4-yl) prop-2-ynyl sulfate?
The canonical SMILES for (2,2-dioxooxathiolan-4-yl) prop-2-ynyl sulfate is C#CCOS(=O)(=O)OC1COS(=O)(=O)C1.
What is the InChIKey of (2,2-dioxooxathiolan-4-yl) prop-2-ynyl sulfate?
The InChIKey is PLQVXPNKUGBKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7S2/c1-2-3-11-15(9,10)13-6-4-12-14(7,8)5-6/h1,6H,3-5H2.
What are the key properties of (2,2-dioxooxathiolan-4-yl) prop-2-ynyl sulfate?
(2,2-dioxooxathiolan-4-yl) prop-2-ynyl sulfate has a molecular weight of 256.26 g/mol, XLogP of -1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxooxathiolan-4-yl) prop-2-ynyl sulfate is sourced from PubChem (CID 155228865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).