[(3R)-1,1-dioxothiolan-3-yl] sulfate

C4H7O6S2- — CID 7058872

IUPAC[(3R)-1,1-dioxothiolan-3-yl] sulfate
SMILESO=S1(=O)CC[C@@H](OS(=O)(=O)[O-])C1
InChIInChI=1S/C4H8O6S2/c5-11(6)2-1-4(3-11)10-12(7,8)9/h4H,1-3H2,(H,7,8,9)/p-1/t4-/m1/s1
InChIKeyZZXUSZUYCQXMJY-SCSAIBSYSA-M
MW215.23 g/mol
LogP-1.35
Rot. Bonds2

About [(3R)-1,1-dioxothiolan-3-yl] sulfate

[(3R)-1,1-dioxothiolan-3-yl] sulfate (PubChem CID 7058872) has the molecular formula C4H7O6S2- and a molecular weight of 215.23 g/mol. Its IUPAC name is [(3R)-1,1-dioxothiolan-3-yl] sulfate.

Molecular Properties

Compound Name[(3R)-1,1-dioxothiolan-3-yl] sulfate
PubChem CID7058872
Molecular FormulaC4H7O6S2-
Molecular Weight215.23 g/mol
Exact Mass214.97
IUPAC Name[(3R)-1,1-dioxothiolan-3-yl] sulfate
SMILESO=S1(=O)CC[C@@H](OS(=O)(=O)[O-])C1
InChIInChI=1S/C4H8O6S2/c5-11(6)2-1-4(3-11)10-12(7,8)9/h4H,1-3H2,(H,7,8,9)/p-1/t4-/m1/s1
InChIKeyZZXUSZUYCQXMJY-SCSAIBSYSA-M
XLogP-1.35
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 5-1.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(1,1-dioxothiolan-3-yl) ethenesulfonate
CID 155217659
(3S)-1,1-dioxothiolane-3-sulfonate
CID 7088081
(3R)-3-propoxythiolane 1,1-dioxide
CID 51410713
3-cyclohexyloxythiolane 1,1-dioxide
CID 4585423
(3R)-3-cyclohexyloxythiolane 1,1-dioxide
CID 7039067
bis(1,1-dioxothiolan-3-yl) carbonate
CID 2835679
(1,1-dioxothiolan-3-yl) formate
CID 90943234
(3S)-3-ethoxythiolane 1,1-dioxide
CID 40511911
potassium;2,5-dihydrothiophene 1,1-dioxide;1,1-dioxothiolan-3-ol;(1,1-dioxothiolan-3-yl) methanesulfonate;hydroxide
CID 158408726
(3S)-3-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]oxyethoxy]ethoxy]thiolane 1,1-dioxide
CID 40549365
(1,1-dioxothiolan-3-yl) prop-2-enoate
CID 54012913
azanium cyclohexyl sulfate
CID 141164557

Frequently Asked Questions

What is the IUPAC name of [(3R)-1,1-dioxothiolan-3-yl] sulfate?
The IUPAC name of [(3R)-1,1-dioxothiolan-3-yl] sulfate (CID 7058872) is [(3R)-1,1-dioxothiolan-3-yl] sulfate.
What is the SMILES notation for [(3R)-1,1-dioxothiolan-3-yl] sulfate?
The canonical SMILES for [(3R)-1,1-dioxothiolan-3-yl] sulfate is O=S1(=O)CC[C@@H](OS(=O)(=O)[O-])C1.
What is the InChIKey of [(3R)-1,1-dioxothiolan-3-yl] sulfate?
The InChIKey is ZZXUSZUYCQXMJY-SCSAIBSYSA-M. The full InChI is InChI=1S/C4H8O6S2/c5-11(6)2-1-4(3-11)10-12(7,8)9/h4H,1-3H2,(H,7,8,9)/p-1/t4-/m1/s1.
What are the key properties of [(3R)-1,1-dioxothiolan-3-yl] sulfate?
[(3R)-1,1-dioxothiolan-3-yl] sulfate has a molecular weight of 215.23 g/mol, XLogP of -1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1,1-dioxothiolan-3-yl] sulfate is sourced from PubChem (CID 7058872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).